MiMeDB: Showing metabocard for Anafp (MMDBc0002847)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:03:41 UTC

Update Date

2022-08-31 06:19:54 UTC

Metabolite ID

MMDBc0002847

Metabolite Identification

Common Name

Anafp

Description

4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. 4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Anafp
  Mrv1652310212018372D          

160162  0  0  0  0            999 V2000
   21.4500  -15.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250  -15.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875  -13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750  -12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000  -12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000  -14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625  -10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375  -15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -15.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000  -17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125  -17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750  -17.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250  -17.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250  -15.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000  -15.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625  -15.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125  -15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125  -13.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125  -12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875  -15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -15.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -16.4328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000  -15.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750  -15.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375  -16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375  -15.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875  -15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875  -13.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -15.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125  -15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546  -12.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -12.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349  -12.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196  -11.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349  -10.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250  -11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250  -12.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000  -12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000  -14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875  -12.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474  -12.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625  -10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000  -10.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -8.5737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1250   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5375   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4875  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250  -11.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5500   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9750  -15.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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M  END

Anafp
  Mrv1652310212018372D          

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M  END
> <DATABASE_ID>
MMDBc0002847

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)NC(CCC(O)=O)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C96H151N29O33S2/c1-45(2)30-54(99)79(142)120-66(40-126)90(153)112-56(13-8-10-28-98)83(146)116-62(32-49-15-19-52(130)20-16-49)80(143)107-38-71(133)106-39-72(134)109-58(23-25-73(135)136)84(147)122-68(42-159)92(155)121-67(41-127)91(154)115-61(31-46(3)4)86(149)113-59(24-26-74(137)138)85(148)117-64(34-51-37-104-44-108-51)88(151)118-65(35-70(100)132)89(152)124-77(48(6)129)95(158)123-69(43-160)93(156)125-76(47(5)128)94(157)119-63(33-50-17-21-53(131)22-18-50)87(150)111-57(14-11-29-105-96(102)103)81(144)110-55(12-7-9-27-97)82(145)114-60(78(101)141)36-75(139)140/h15-22,37,44-48,54-69,76-77,126-131,159-160H,7-14,23-36,38-43,97-99H2,1-6H3,(H2,100,132)(H2,101,141)(H,104,108)(H,106,133)(H,107,143)(H,109,134)(H,110,144)(H,111,150)(H,112,153)(H,113,149)(H,114,145)(H,115,154)(H,116,146)(H,117,148)(H,118,151)(H,119,157)(H,120,142)(H,121,155)(H,122,147)(H,123,158)(H,124,152)(H,125,156)(H,135,136)(H,137,138)(H,139,140)(H4,102,103,105)

> <INCHI_KEY>
CESUCQNBEIJPAL-UHFFFAOYSA-N

> <FORMULA>
C96H151N29O33S2

> <MOLECULAR_WEIGHT>
2303.55

> <EXACT_MASS>
2302.047050786

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
311

> <JCHEM_AVERAGE_POLARIZABILITY>
235.09695536848227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
39

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[1-({1-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-carbamoyl-2-carboxyethyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-(2-{2-[2-(2-{2-[2-(2-{6-amino-2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)acetamido]acetamido}-4-carboxybutanamido)-3-sulfanylpropanamido]-3-hydroxypropanamido}-4-methylpentanamido)butanoic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-21.43323827599835

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5209533042553733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0360577756303053

> <JCHEM_PKA_STRONGEST_BASIC>
11.91944052664915

> <JCHEM_POLAR_SURFACE_AREA>
1041.0000000000002

> <JCHEM_REFRACTIVITY>
573.5143000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
77

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[1-({1-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-carbamoyl-2-carboxyethyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-(2-{2-[2-(2-{2-[2-(2-{6-amino-2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)acetamido]acetamido}-4-carboxybutanamido)-3-sulfanylpropanamido]-3-hydroxypropanamido}-4-methylpentanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-OCT-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Anafp                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-20         0                                  
HETATM    1  C   UNK     0      40.040 -29.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.500 -29.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.730 -30.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.730 -28.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.190 -28.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.420 -26.674   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.190 -25.340   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      33.880 -26.674   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      33.110 -25.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.880 -24.006   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      35.420 -24.006   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.570 -25.340   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.800 -24.006   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      30.800 -26.674   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      29.260 -26.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.490 -25.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.260 -24.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.490 -22.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.260 -21.339   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      28.490 -20.005   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      28.490 -28.007   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.950 -28.007   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      29.260 -29.341   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      28.490 -30.675   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.260 -32.008   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.800 -32.008   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.570 -33.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.110 -33.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.880 -32.008   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.110 -30.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.570 -30.675   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      35.420 -32.008   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.950 -30.675   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.180 -32.008   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      26.180 -29.341   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      24.640 -29.341   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.870 -28.007   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.640 -26.674   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      22.330 -28.007   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      21.560 -26.674   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.020 -26.674   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.250 -28.007   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      19.250 -25.340   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      17.710 -25.340   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.940 -24.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.400 -24.006   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.630 -22.672   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.400 -21.339   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.090 -22.672   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.940 -26.674   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.710 -28.007   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      15.400 -26.674   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      14.630 -28.007   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.400 -29.341   0.000  0.00  0.00           C+0
HETATM   55  S   UNK     0      14.630 -30.675   0.000  0.00  0.00           S+0
HETATM   56  C   UNK     0      13.090 -28.007   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.320 -26.674   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      12.320 -29.341   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      10.780 -29.341   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.010 -30.675   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.470 -30.675   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.010 -28.007   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.780 -26.674   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       8.470 -28.007   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       7.700 -26.674   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.470 -25.340   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.700 -24.006   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.470 -22.672   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.160 -24.006   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.160 -26.674   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       5.390 -28.007   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0       5.390 -25.340   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       3.850 -25.340   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.080 -26.674   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.540 -26.674   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.770 -28.007   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       1.540 -29.341   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -0.770 -28.007   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       3.080 -24.006   0.000  0.00  0.00           C+0
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HETATM   81  N   UNK     0       1.540 -24.006   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0       0.770 -22.672   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       1.540 -21.339   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       3.080 -21.339   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       3.985 -22.585   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0       5.450 -22.109   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0       5.450 -20.569   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0       3.985 -20.093   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      -0.770 -22.672   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -1.540 -21.339   0.000  0.00  0.00           O+0
HETATM   91  N   UNK     0      -1.540 -24.006   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      -3.080 -24.006   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -3.850 -25.340   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -5.390 -25.340   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      -6.160 -24.006   0.000  0.00  0.00           O+0
HETATM   96  N   UNK     0      -6.160 -26.674   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0      -3.850 -22.672   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      -3.080 -21.339   0.000  0.00  0.00           O+0
HETATM   99  N   UNK     0      -5.390 -22.672   0.000  0.00  0.00           N+0
HETATM  100  C   UNK     0      -6.160 -21.339   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      -7.700 -21.339   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -8.470 -20.005   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      -8.302 -22.756   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      -5.390 -20.005   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      -3.850 -20.005   0.000  0.00  0.00           O+0
HETATM  106  N   UNK     0      -6.160 -18.671   0.000  0.00  0.00           N+0
HETATM  107  C   UNK     0      -5.390 -17.338   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -3.850 -17.338   0.000  0.00  0.00           C+0
HETATM  109  S   UNK     0      -3.080 -16.004   0.000  0.00  0.00           S+0
HETATM  110  C   UNK     0      -6.160 -16.004   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      -7.700 -16.004   0.000  0.00  0.00           O+0
HETATM  112  N   UNK     0      -5.390 -14.670   0.000  0.00  0.00           N+0
HETATM  113  C   UNK     0      -6.160 -13.337   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -5.390 -12.003   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -6.160 -10.669   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      -3.850 -12.003   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      -7.700 -13.337   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      -8.470 -14.670   0.000  0.00  0.00           O+0
HETATM  119  N   UNK     0      -8.470 -12.003   0.000  0.00  0.00           N+0
HETATM  120  C   UNK     0     -10.010 -12.003   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0     -10.780 -10.669   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0     -12.320 -10.669   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0     -13.090 -12.003   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0     -14.630 -12.003   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0     -15.400 -10.669   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0     -13.090  -9.336   0.000  0.00  0.00           C+0
HETATM  128  O   UNK     0     -16.940 -10.669   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0     -10.780 -13.337   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0     -12.320 -13.337   0.000  0.00  0.00           O+0
HETATM  131  N   UNK     0     -10.010 -14.670   0.000  0.00  0.00           N+0
HETATM  132  C   UNK     0     -10.780 -16.004   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0     -10.010 -17.338   0.000  0.00  0.00           C+0
HETATM  134  C   UNK     0     -10.780 -18.671   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0     -10.010 -20.005   0.000  0.00  0.00           C+0
HETATM  136  N   UNK     0     -10.780 -21.339   0.000  0.00  0.00           N+0
HETATM  137  C   UNK     0     -10.010 -22.672   0.000  0.00  0.00           C+0
HETATM  138  N   UNK     0      -8.481 -22.860   0.000  0.00  0.00           N+0
HETATM  139  N   UNK     0     -10.780 -24.006   0.000  0.00  0.00           N+0
HETATM  140  C   UNK     0     -12.320 -16.004   0.000  0.00  0.00           C+0
HETATM  141  O   UNK     0     -13.090 -14.670   0.000  0.00  0.00           O+0
HETATM  142  N   UNK     0     -13.090 -17.338   0.000  0.00  0.00           N+0
HETATM  143  C   UNK     0     -14.630 -17.338   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0     -15.400 -18.671   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0     -16.940 -18.671   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0     -17.710 -20.005   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0     -19.250 -20.005   0.000  0.00  0.00           C+0
HETATM  148  N   UNK     0     -20.020 -21.339   0.000  0.00  0.00           N+0
HETATM  149  C   UNK     0     -15.400 -16.004   0.000  0.00  0.00           C+0
HETATM  150  O   UNK     0     -14.630 -14.670   0.000  0.00  0.00           O+0
HETATM  151  N   UNK     0     -16.940 -16.004   0.000  0.00  0.00           N+0
HETATM  152  C   UNK     0     -17.710 -14.670   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0     -19.250 -14.670   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0     -20.020 -13.337   0.000  0.00  0.00           C+0
HETATM  155  O   UNK     0     -19.250 -12.003   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0     -21.560 -13.337   0.000  0.00  0.00           O+0
HETATM  157  C   UNK     0     -16.940 -13.337   0.000  0.00  0.00           C+0
HETATM  158  O   UNK     0     -15.400 -13.337   0.000  0.00  0.00           O+0
HETATM  159  N   UNK     0     -17.710 -12.003   0.000  0.00  0.00           N+0
HETATM  160  N   UNK     0      35.420 -29.341   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6  160                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   79                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   73   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83   89                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   88                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   84                                                       
CONECT   89   82   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93   97                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   92   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100                                                       
CONECT  100   99  101  104                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  100  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104  107                                                       
CONECT  107  106  108  110                                                  
CONECT  108  107  109                                                       
CONECT  109  108                                                            
CONECT  110  107  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113                                                       
CONECT  113  112  114  117                                                  
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117  113  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120                                                       
CONECT  120  119  121  129                                                  
CONECT  121  120  122                                                       
CONECT  122  121  123  127                                                  
CONECT  123  122  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126  128                                                  
CONECT  126  125  127                                                       
CONECT  127  126  122                                                       
CONECT  128  125                                                            
CONECT  129  120  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129  132                                                       
CONECT  132  131  133  140                                                  
CONECT  133  132  134                                                       
CONECT  134  133  135                                                       
CONECT  135  134  136                                                       
CONECT  136  135  137                                                       
CONECT  137  136  138  139                                                  
CONECT  138  137                                                            
CONECT  139  137                                                            
CONECT  140  132  141  142                                                  
CONECT  141  140                                                            
CONECT  142  140  143                                                       
CONECT  143  142  144  149                                                  
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  147                                                       
CONECT  147  146  148                                                       
CONECT  148  147                                                            
CONECT  149  143  150  151                                                  
CONECT  150  149                                                            
CONECT  151  149  152                                                       
CONECT  152  151  153  157                                                  
CONECT  153  152  154                                                       
CONECT  154  153  155  156                                                  
CONECT  155  154                                                            
CONECT  156  154                                                            
CONECT  157  152  158  159                                                  
CONECT  158  157                                                            
CONECT  159  157                                                            
CONECT  160    5                                                            
MASTER        0    0    0    0    0    0    0    0  160    0  324    0
END

Synonyms

Value	Source
4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoate	Generator
4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoate	Generator
4-({1-[(1-{[1-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-4-[(2-{[2-({2-[(2-{[2-({2-[(2-{[6-amino-2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoic acid	Generator

Molecular Formula

C₉₆H₁₅₁N₂₉O₃₃S₂

Average Mass

2303.55

Monoisotopic Mass

2302.047050786

IUPAC Name

4-{[1-({1-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-carbamoyl-2-carboxyethyl)carbamoyl]pentyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-sulfanylethyl]carbamoyl}-2-hydroxypropyl)carbamoyl]-2-carbamoylethyl}carbamoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-(2-{2-[2-(2-{2-[2-(2-{6-amino-2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)acetamido]acetamido}-4-carboxybutanamido)-3-sulfanylpropanamido]-3-hydroxypropanamido}-4-methylpentanamido)butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)NC(CCC(O)=O)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(N)=O

InChI Identifier

InChI=1S/C96H151N29O33S2/c1-45(2)30-54(99)79(142)120-66(40-126)90(153)112-56(13-8-10-28-98)83(146)116-62(32-49-15-19-52(130)20-16-49)80(143)107-38-71(133)106-39-72(134)109-58(23-25-73(135)136)84(147)122-68(42-159)92(155)121-67(41-127)91(154)115-61(31-46(3)4)86(149)113-59(24-26-74(137)138)85(148)117-64(34-51-37-104-44-108-51)88(151)118-65(35-70(100)132)89(152)124-77(48(6)129)95(158)123-69(43-160)93(156)125-76(47(5)128)94(157)119-63(33-50-17-21-53(131)22-18-50)87(150)111-57(14-11-29-105-96(102)103)81(144)110-55(12-7-9-27-97)82(145)114-60(78(101)141)36-75(139)140/h15-22,37,44-48,54-69,76-77,126-131,159-160H,7-14,23-36,38-43,97-99H2,1-6H3,(H2,100,132)(H2,101,141)(H,104,108)(H,106,133)(H,107,143)(H,109,134)(H,110,144)(H,111,150)(H,112,153)(H,113,149)(H,114,145)(H,115,154)(H,116,146)(H,117,148)(H,118,151)(H,119,157)(H,120,142)(H,121,155)(H,122,147)(H,123,158)(H,124,152)(H,125,156)(H,135,136)(H,137,138)(H,139,140)(H4,102,103,105)

InChI Key

CESUCQNBEIJPAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Arginine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Glutamic acid or derivatives
Asparagine or derivatives
Aspartic acid or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Cysteine or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Imidazolyl carboxylic acid derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Fatty amide
Heteroaromatic compound
Imidazole
Azole
Guanidine
Carboxamide group
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Secondary alcohol
Alkylthiol
Azacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid derivative
Carboxylic acid
Primary amine
Amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organosulfur compound
Organooxygen compound
Imine
Primary aliphatic amine
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-21	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	11.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	40	ChemAxon
Hydrogen Donor Count	39	ChemAxon
Polar Surface Area	1041 Å²	ChemAxon
Rotatable Bond Count	77	ChemAxon
Refractivity	573.51 m³·mol⁻¹	ChemAxon
Polarizability	235.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583672

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Anafp (MMDBc0002847)

MOL for #<Metabolite:0x00005634c2c7ac70>

3D MOL for #<Metabolite:0x00005634c2c7ac70>

3D SDF for #<Metabolite:0x00005634c2c7ac70>

3D-SDF for #<Metabolite:0x00005634c2c7ac70>

PDB for #<Metabolite:0x00005634c2c7ac70>

3D PDB for #<Metabolite:0x00005634c2c7ac70>

SMILES for #<Metabolite:0x00005634c2c7ac70>

INCHI for #<Metabolite:0x00005634c2c7ac70>

Structure for #<Metabolite:0x00005634c2c7ac70>

3D Structure for #<Metabolite:0x00005634c2c7ac70>