MiMeDB: Showing metabocard for Acidocin J-1132beta (MMDBc0002164)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:39:51 UTC

Update Date

2022-08-31 06:18:59 UTC

Metabolite ID

MMDBc0002164

Metabolite Identification

Common Name

Acidocin J-1132beta

Description

Acidocin J-1132beta, also known as acidocin J-1132β, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Acidocin J-1132beta is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122392D          

 81 82  0  0  0  0            999 V2000
   18.7401   15.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9776   14.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   10.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6276   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4526   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9856    9.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2289    5.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7809    5.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1572   10.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776    8.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    8.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8651   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7001    9.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4401   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1821    8.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3632    9.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5526   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0356    9.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526   14.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3151   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6776   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276   10.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5260    6.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    8.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276   11.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3751    8.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   10.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9651   12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9776   10.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    8.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4370    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    8.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651   12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0780    7.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9776   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2026   11.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    9.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5526   11.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9151   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1202    9.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6901   13.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    6.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    8.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8850    7.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    7.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7501    9.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2072   10.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   11.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5026   13.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9776   11.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4401   12.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8231    8.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   10.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7901   12.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526   13.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3132    9.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9318    3.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    7.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2440    7.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    8.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6776   11.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   11.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6300    6.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   13.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7901   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    8.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9651   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5026   14.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6722   10.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9651   13.9456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  2  0  0  0  0
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 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 36 18  1  0  0  0  0
 37 23  1  0  0  0  0
 38 28  1  0  0  0  0
 39 25  1  0  0  0  0
 40 24  1  0  0  0  0
 41 27  1  0  0  0  0
 42 29  1  0  0  0  0
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 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 37  1  0  0  0  0
 48 31  1  0  0  0  0
 49 14  1  0  0  0  0
 50 27  1  0  0  0  0
 51 35  2  0  0  0  0
 52 36  2  0  0  0  0
 53 38  2  0  0  0  0
 54 19  1  0  0  0  0
 54 22  2  0  0  0  0
 55 22  1  0  0  0  0
 55 26  1  0  0  0  0
 56 24  1  4  0  0  0
 56 45  2  0  0  0  0
 57 25  1  4  0  0  0
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 58 28  1  4  0  0  0
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 78 46  1  0  0  0  0
 79 47  1  0  0  0  0
 80 48  2  0  0  0  0
 81 21  1  0  0  0  0
M  END


  Mrv1652305142122392D          

 81 82  0  0  0  0            999 V2000
   18.7401   15.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9776   14.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7276   10.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6276   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4526   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9856    9.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2289    5.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7809    5.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1572   10.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776    8.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    8.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8651   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7001    9.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4401   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1821    8.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3632    9.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5526   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0356    9.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526   14.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3151   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6776   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276   10.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7401   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2651   12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9776   13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2026   11.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    9.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5526   11.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   11.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9151   13.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6901   13.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    6.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    8.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8850    7.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7276   11.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5026   13.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9776   11.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4401   12.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8231    8.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   10.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7901   12.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526   13.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3132    9.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9318    3.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    7.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2440    7.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    8.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6776   11.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776   11.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6300    6.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   13.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7901   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526    8.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9651   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   11.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5026   14.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6722   10.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9651   13.9456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
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 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  2  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 11  1  0  0  0  0
 35 13  1  0  0  0  0
 36 18  1  0  0  0  0
 37 23  1  0  0  0  0
 38 28  1  0  0  0  0
 39 25  1  0  0  0  0
 40 24  1  0  0  0  0
 41 27  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 37  1  0  0  0  0
 48 31  1  0  0  0  0
 49 14  1  0  0  0  0
 50 27  1  0  0  0  0
 51 35  2  0  0  0  0
 52 36  2  0  0  0  0
 53 38  2  0  0  0  0
 54 19  1  0  0  0  0
 54 22  2  0  0  0  0
 55 22  1  0  0  0  0
 55 26  1  0  0  0  0
 56 24  1  4  0  0  0
 56 45  2  0  0  0  0
 57 25  1  4  0  0  0
 57 47  2  0  0  0  0
 58 28  1  4  0  0  0
 58 44  2  0  0  0  0
 59 29  1  4  0  0  0
 59 46  2  0  0  0  0
 60 30  1  4  0  0  0
 60 39  2  0  0  0  0
 61 31  1  4  0  0  0
 61 41  2  0  0  0  0
 62 32  1  4  0  0  0
 62 40  2  0  0  0  0
 63 33  1  4  0  0  0
 63 43  2  0  0  0  0
 64 37  1  4  0  0  0
 64 42  2  0  0  0  0
 65 15  1  0  0  0  0
 65 34  1  0  0  0  0
 65 48  1  0  0  0  0
 66 16  2  0  0  0  0
 67 20  1  0  0  0  0
 68 35  1  0  0  0  0
 69 36  1  0  0  0  0
 70 38  1  0  0  0  0
 71 39  1  0  0  0  0
 72 40  1  0  0  0  0
 73 41  1  0  0  0  0
 74 42  1  0  0  0  0
 75 43  1  0  0  0  0
 76 44  1  0  0  0  0
 77 45  1  0  0  0  0
 78 46  1  0  0  0  0
 79 47  1  0  0  0  0
 80 48  2  0  0  0  0
 81 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002164

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(CC(O)=N)N=C(O)C(N)CCC=O)C(O)=NC(C)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CCC(O)=N)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C48H79N17O15S/c1-23(2)37(64-42(74)29(10-5-6-14-49)59-46(78)34-11-7-15-65(34)48(80)31(18-36(52)69)61-41(73)27(50)9-8-16-66)47(79)57-25(4)39(71)60-30(17-26-19-54-22-55-26)43(75)63-33(21-81)45(77)56-24(3)40(72)62-32(20-67)44(76)58-28(38(53)70)12-13-35(51)68/h16,19,22-25,27-34,37,67,81H,5-15,17-18,20-21,49-50H2,1-4H3,(H2,51,68)(H2,52,69)(H2,53,70)(H,54,55)(H,56,77)(H,57,79)(H,58,76)(H,59,78)(H,60,71)(H,61,73)(H,62,72)(H,63,75)(H,64,74)

> <INCHI_KEY>
DIUCGSUPWMHJRZ-UHFFFAOYSA-N

> <FORMULA>
C48H79N17O15S

> <MOLECULAR_WEIGHT>
1166.32

> <EXACT_MASS>
1165.566226086

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
118.47895133709154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[(1-{2-[(2-amino-1-hydroxy-5-oxopentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]pentanediimidic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.7771510616666709

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.1006693810541033

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.680394410199543

> <JCHEM_POLAR_SURFACE_AREA>
563.8800000000003

> <JCHEM_REFRACTIVITY>
323.96239999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[(1-{2-[(2-amino-1-hydroxy-5-oxopentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      34.982  28.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.292  27.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.892  19.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.362  26.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.372  24.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.912  24.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.440  17.696   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      37.761   9.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.791  10.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.602  23.364   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.760  19.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.652  16.696   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.882  15.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.682  26.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.774  16.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.236   8.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.822  20.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.407  15.852   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.678  17.957   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.502  20.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.432  24.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.200  17.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.752  27.366   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.122  20.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.132  24.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.052  19.363   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.315  12.418   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.192  16.696   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.062  23.364   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.052  22.031   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.900  16.172   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.272  19.363   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.202  23.364   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.292  19.363   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.342  15.362   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.882  14.387   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.982  26.032   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.962  15.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.362  23.364   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.582  20.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.346  13.563   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.292  24.698   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.512  22.031   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.502  18.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.432  22.031   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.062  20.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.442  26.032   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.424  17.636   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      44.222  26.032   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      36.809  12.738   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       9.572  16.696   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      40.852  13.243   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      14.192  14.029   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      27.534  16.926   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      26.520  19.202   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      21.892  22.031   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      32.672  24.698   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      14.962  18.030   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      37.292  22.031   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      28.822  23.364   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      38.870  15.027   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      18.812  19.363   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      25.742  23.364   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      35.752  24.698   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      37.918  17.957   0.000  0.00  0.00           N+0
HETATM   66  O   UNK     0      37.206   7.200   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.962  20.697   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.572  14.029   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      43.389  14.067   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.502  15.362   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      31.132  22.031   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      18.812  22.031   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      40.376  12.418   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      38.062  26.032   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      25.742  20.697   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      17.272  16.696   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      24.202  20.697   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      39.602  20.697   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      32.672  27.366   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      40.455  18.781   0.000  0.00  0.00           O+0
HETATM   81  S   UNK     0      24.202  26.032   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    6   10                                                       
CONECT    6    5   14                                                       
CONECT    7   11   15                                                       
CONECT    8    9   16                                                       
CONECT    9    8   27                                                       
CONECT   10    5   29                                                       
CONECT   11    7   34                                                       
CONECT   12   13   28                                                       
CONECT   13   12   35                                                       
CONECT   14    6   49                                                       
CONECT   15    7   65                                                       
CONECT   16    8   66                                                       
CONECT   17   26   30                                                       
CONECT   18   31   36                                                       
CONECT   19   26   54                                                       
CONECT   20   32   67                                                       
CONECT   21   33   81                                                       
CONECT   22   54   55                                                       
CONECT   23    1    2   37                                                  
CONECT   24    3   40   56                                                  
CONECT   25    4   39   57                                                  
CONECT   26   17   19   55                                                  
CONECT   27    9   41   50                                                  
CONECT   28   12   38   58                                                  
CONECT   29   10   42   59                                                  
CONECT   30   17   43   60                                                  
CONECT   31   18   48   61                                                  
CONECT   32   20   44   62                                                  
CONECT   33   21   45   63                                                  
CONECT   34   11   46   65                                                  
CONECT   35   13   51   68                                                  
CONECT   36   18   52   69                                                  
CONECT   37   23   47   64                                                  
CONECT   38   28   53   70                                                  
CONECT   39   25   60   71                                                  
CONECT   40   24   62   72                                                  
CONECT   41   27   61   73                                                  
CONECT   42   29   64   74                                                  
CONECT   43   30   63   75                                                  
CONECT   44   32   58   76                                                  
CONECT   45   33   56   77                                                  
CONECT   46   34   59   78                                                  
CONECT   47   37   57   79                                                  
CONECT   48   31   65   80                                                  
CONECT   49   14                                                            
CONECT   50   27                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   38                                                            
CONECT   54   19   22                                                       
CONECT   55   22   26                                                       
CONECT   56   24   45                                                       
CONECT   57   25   47                                                       
CONECT   58   28   44                                                       
CONECT   59   29   46                                                       
CONECT   60   30   39                                                       
CONECT   61   31   41                                                       
CONECT   62   32   40                                                       
CONECT   63   33   43                                                       
CONECT   64   37   42                                                       
CONECT   65   15   34   48                                                  
CONECT   66   16                                                            
CONECT   67   20                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
CONECT   79   47                                                            
CONECT   80   48                                                            
CONECT   81   21                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

Synonyms

Value	Source
Acidocin J-1132b	Generator
Acidocin J-1132β	Generator

Molecular Formula

C₄₈H₇₉N₁₇O₁₅S

Average Mass

1166.32

Monoisotopic Mass

1165.566226086

IUPAC Name

2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[(1-{2-[(2-amino-1-hydroxy-5-oxopentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]pentanediimidic acid

Traditional Name

2-[(2-{[2-({2-[(2-{[2-({2-[(6-amino-2-{[(1-{2-[(2-amino-1-hydroxy-5-oxopentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene)amino]pentanediimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(CC(O)=N)N=C(O)C(N)CCC=O)C(O)=NC(C)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CCC(O)=N)C(O)=N

InChI Identifier

InChI=1S/C48H79N17O15S/c1-23(2)37(64-42(74)29(10-5-6-14-49)59-46(78)34-11-7-15-65(34)48(80)31(18-36(52)69)61-41(73)27(50)9-8-16-66)47(79)57-25(4)39(71)60-30(17-26-19-54-22-55-26)43(75)63-33(21-81)45(77)56-24(3)40(72)62-32(20-67)44(76)58-28(38(53)70)12-13-35(51)68/h16,19,22-25,27-34,37,67,81H,5-15,17-18,20-21,49-50H2,1-4H3,(H2,51,68)(H2,52,69)(H2,53,70)(H,54,55)(H,56,77)(H,57,79)(H,58,76)(H,59,78)(H,60,71)(H,61,73)(H,62,72)(H,63,75)(H,64,74)

InChI Key

DIUCGSUPWMHJRZ-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
Histidine or derivatives
Glutamine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Cysteine or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
Fatty acyl
N-acyl-amine
Pyrrolidine
Azole
Alpha-hydrogen aldehyde
Heteroaromatic compound
Tertiary carboxylic acid amide
Imidazole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Alkylthiol
Organoheterocyclic compound
Primary alcohol
Primary aliphatic amine
Organic nitrogen compound
Primary amine
Aldehyde
Carbonyl group
Hydrocarbon derivative
Alcohol
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur 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	0.12 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-0.78	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	563.88 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	323.96 m³·mol⁻¹	ChemAxon
Polarizability	118.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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
Bacteria	Firmicutes	1	Human ; Human vaginal fluid; Human mucosa; Human supragingival plaque; 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

78443889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583465

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 Acidocin J-1132beta (MMDBc0002164)

MOL for #<Metabolite:0x00005634c0db71d0>

3D MOL for #<Metabolite:0x00005634c0db71d0>

3D SDF for #<Metabolite:0x00005634c0db71d0>

3D-SDF for #<Metabolite:0x00005634c0db71d0>

PDB for #<Metabolite:0x00005634c0db71d0>

3D PDB for #<Metabolite:0x00005634c0db71d0>

SMILES for #<Metabolite:0x00005634c0db71d0>

INCHI for #<Metabolite:0x00005634c0db71d0>

Structure for #<Metabolite:0x00005634c0db71d0>

3D Structure for #<Metabolite:0x00005634c0db71d0>