NP-MRD: Showing NP-Card for Pyloricidin A (NP0003999)

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Record Information

Version

2.0

Created at

2020-12-09 01:31:28 UTC

Updated at

2021-07-15 16:47:57 UTC

NP-MRD ID

NP0003999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyloricidin A

Provided By

NPAtlas

Description

(3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Pyloricidin A is found in Bacillus and Bacillus sp. HC-70. Based on a literature review very few articles have been published on (3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 97 97  0  0  0  0            999 V2000
   -4.3102   -3.0155   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -3.1839   -3.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -4.6384   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -2.2686   -2.7609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4984   -2.3078   -1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4912   -2.0024   -0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -0.8746   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -0.0433   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -0.5453    0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9134    0.7725    0.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366    1.2950   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.5919   -1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0896    2.6795   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6801    2.8820   -1.9331 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1988    2.8919    0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3746    1.9930    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    4.3535    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -1.5848    0.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7889   -2.8648    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -1.1173    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.4232   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.2092   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -1.9454   -1.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.1898   -1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3761   -1.6820   -1.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8173   -2.9624   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -1.2009    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4786   -0.5540    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.3129    0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9206   -1.0271    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.2911    1.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9257   -0.6126    2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    1.2894    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.6476    3.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    1.8209    0.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    2.8426    1.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8126    3.6372   -0.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2359    2.8319   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    2.8910   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0011   -2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    2.1863    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    1.0580    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5842    0.4755    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    1.0080    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6446    2.1314    3.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.6955    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018   -1.9452   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -3.6472   -3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -3.2606   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -2.9145   -4.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -5.1886   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -5.1312   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.6394   -3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -2.5293   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.2383   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -3.3385   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.6974    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.4781    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    1.4454    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    3.4501   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782    1.9326   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035    3.2357   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    2.6389    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2661    2.4709    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    1.0285    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5535    1.9504   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4932    4.5036    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    4.6935   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7264    4.9572    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.8432   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -3.3614    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -2.7278    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -3.6632    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.1385    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694   -1.0969    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616   -1.8396    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.9886   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.1300   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -1.7426   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.9621   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -3.4645   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -2.2111    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.3846    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.5050   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.9176    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.8622    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -0.1514    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684    1.5371   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.4406    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    4.0763   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    4.4886   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    1.0155   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.6524    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0474   -0.4200    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0844    0.5489    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024    2.5679    4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045    3.5805    3.1955 H   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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 36 41  1  0  0  0  0
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 46 41  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  6  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  1  0  0  0
  6 57  1  0  0  0  0
  9 58  1  1  0  0  0
 10 59  1  0  0  0  0
 13 60  1  1  0  0  0
 14 61  1  0  0  0  0
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 15 63  1  1  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
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 17 67  1  0  0  0  0
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 19 71  1  0  0  0  0
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 19 73  1  0  0  0  0
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 40 92  1  0  0  0  0
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 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 46 97  1  0  0  0  0
M  END

     RDKit          3D

 97 97  0  0  0  0  0  0  0  0999 V2000
   -4.3102   -3.0155   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -3.1839   -3.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -4.6384   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -2.2686   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -2.3078   -1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4912   -2.0024   -0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -0.8746   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -0.0433   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -0.5453    0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9134    0.7725    0.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366    1.2950   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.5919   -1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0896    2.6795   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6801    2.8820   -1.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988    2.8919    0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3746    1.9930    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    4.3535    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -1.5848    0.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7889   -2.8648    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -1.1173    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.4232   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.2092   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -1.9454   -1.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.1898   -1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3761   -1.6820   -1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -2.9624   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -1.2009    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4786   -0.5540    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.3129    0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9206   -1.0271    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.2911    1.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9257   -0.6126    2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    1.2894    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.6476    3.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    1.8209    0.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    2.8426    1.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8126    3.6372   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    2.8319   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    2.8910   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0011   -2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    2.1863    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    1.0580    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5842    0.4755    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    1.0080    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6446    2.1314    3.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117493D          

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 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  1  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  6  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 78  1  6  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  1  0  0  0
 28 83  1  0  0  0  0
 29 84  1  6  0  0  0
 30 85  1  0  0  0  0
 31 86  1  1  0  0  0
 32 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 89  1  1  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 40 92  1  0  0  0  0
 42 93  1  0  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 46 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H51N5O10/c1-15(2)12-20(34-30(45)24(17(5)6)36-29(44)23(32)16(3)4)28(43)35-21(14-37)25(40)26(41)27(42)31(46)33-19(13-22(38)39)18-10-8-7-9-11-18/h7-11,15-17,19-21,23-27,37,40-42H,12-14,32H2,1-6H3,(H,33,46)(H,34,45)(H,35,43)(H,36,44)(H,38,39)/t19-,20+,21-,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
WDNOOPOWGWWJRB-GEHIXKENSA-N

> <FORMULA>
C31H51N5O10

> <MOLECULAR_WEIGHT>
653.774

> <EXACT_MASS>
653.363592862

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07529252161456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.4454704756425656

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.758811227267122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7694022756929675

> <JCHEM_PKA_STRONGEST_BASIC>
8.21341538926594

> <JCHEM_POLAR_SURFACE_AREA>
260.63999999999993

> <JCHEM_REFRACTIVITY>
165.2712

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 97  0  0  0  0  0  0  0  0999 V2000
   -4.3102   -3.0155   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -3.1839   -3.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -4.6384   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -2.2686   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -2.3078   -1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4912   -2.0024   -0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -0.8746   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -0.0433   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -0.5453    0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9134    0.7725    0.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366    1.2950   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.5919   -1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0896    2.6795   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6801    2.8820   -1.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988    2.8919    0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3746    1.9930    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    4.3535    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -1.5848    0.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7889   -2.8648    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -1.1173    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.4232   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.2092   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -1.9454   -1.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.1898   -1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3761   -1.6820   -1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -2.9624   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -1.2009    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4786   -0.5540    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.3129    0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9206   -1.0271    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.2911    1.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9257   -0.6126    2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    1.2894    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.6476    3.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    1.8209    0.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    2.8426    1.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8126    3.6372   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    2.8319   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    2.8910   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0011   -2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    2.1863    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    1.0580    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5842    0.4755    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    1.0080    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6446    2.1314    3.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.6955    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018   -1.9452   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -3.6472   -3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -3.2606   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -2.9145   -4.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -5.1886   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -5.1312   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.6394   -3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -2.5293   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.2383   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -3.3385   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.6974    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.4781    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    1.4454    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    3.4501   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782    1.9326   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035    3.2357   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    2.6389    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2661    2.4709    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    1.0285    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5535    1.9504   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4932    4.5036    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    4.6935   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7264    4.9572    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.8432   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -3.3614    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -2.7278    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -3.6632    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.1385    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694   -1.0969    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616   -1.8396    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.9886   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.1300   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -1.7426   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.9621   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -3.4645   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -2.2111    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.3846    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.5050   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.9176    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.8622    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -0.1514    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684    1.5371   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.4406    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    4.0763   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    4.4886   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    1.0155   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.6524    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0474   -0.4200    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0844    0.5489    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024    2.5679    4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045    3.5805    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  1
  6 57  1  0
  9 58  1  1
 10 59  1  0
 13 60  1  1
 14 61  1  0
 14 62  1  0
 15 63  1  1
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  6
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 20 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  1
 28 83  1  0
 29 84  1  6
 30 85  1  0
 31 86  1  1
 32 87  1  0
 35 88  1  0
 36 89  1  1
 37 90  1  0
 37 91  1  0
 40 92  1  0
 42 93  1  0
 43 94  1  0
 44 95  1  0
 45 96  1  0
 46 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.310  -3.015  -2.531  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.989  -3.184  -3.216  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.553  -4.638  -3.252  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.919  -2.269  -2.761  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.498  -2.308  -1.339  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.491  -2.002  -0.350  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.318  -0.875  -0.294  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.128  -0.043  -1.276  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.331  -0.545   0.720  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.913   0.773   0.563  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.537   1.295  -0.580  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.638   0.592  -1.603  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.090   2.680  -0.622  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.680   2.882  -1.933  0.00  0.00           N+0
HETATM   15  C   UNK     0      -7.199   2.892   0.398  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.375   1.993   0.188  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.583   4.354   0.429  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.342  -1.585   0.971  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.789  -2.865   1.515  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.413  -1.117   1.958  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.286  -1.423  -1.164  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.534  -0.209  -0.930  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.000  -1.945  -1.257  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.236  -1.190  -1.113  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.376  -1.682  -1.895  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.817  -2.962  -1.591  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.580  -1.201   0.398  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.479  -0.554   1.009  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.800  -0.313   0.583  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.921  -1.027   0.201  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.854   0.291   1.930  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.926  -0.613   2.981  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.949   1.289   2.038  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.291   1.648   3.185  0.00  0.00           O+0
HETATM   35  N   UNK     0       5.588   1.821   0.909  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.643   2.843   1.090  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.813   3.637  -0.142  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.236   2.832  -1.289  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.470   2.891  -1.625  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.414   2.001  -2.049  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.890   2.186   1.595  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.453   1.058   1.026  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.584   0.476   1.561  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.202   1.008   2.699  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.645   2.131   3.269  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.530   2.696   2.731  0.00  0.00           C+0
HETATM   47  H   UNK     0      -4.602  -1.945  -2.623  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.061  -3.647  -3.068  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.234  -3.261  -1.477  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.188  -2.914  -4.303  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.753  -5.189  -2.334  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.151  -5.131  -4.048  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.473  -4.639  -3.477  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.004  -2.529  -3.389  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.167  -1.238  -3.114  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.085  -3.338  -1.073  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.597  -2.697   0.437  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.711  -0.478   1.682  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.884   1.445   1.396  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.336   3.450  -0.387  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.978   1.933  -2.293  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.003   3.236  -2.642  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.808   2.639   1.435  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.266   2.471   0.651  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.189   1.028   0.659  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.553   1.950  -0.912  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.493   4.504   1.051  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.725   4.694  -0.612  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.726   4.957   0.851  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.819  -1.843  -0.010  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.604  -3.361   2.180  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.973  -2.728   2.260  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.611  -3.663   0.777  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.178  -0.139   2.416  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.369  -1.097   1.401  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.562  -1.840   2.787  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.099  -2.989  -1.447  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.993  -0.130  -1.368  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.122  -1.743  -3.006  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.216  -0.962  -1.884  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.071  -3.465  -1.197  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.716  -2.211   0.751  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.553   0.385   0.653  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.649   0.505  -0.206  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.654  -0.918   0.849  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.865   0.862   2.073  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.421  -0.151   3.723  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.368   1.537  -0.038  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.274   3.441   1.976  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.805   4.076  -0.406  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.530   4.489  -0.016  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.680   1.016  -2.057  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.968   0.652   0.145  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.047  -0.420   1.111  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.084   0.549   3.119  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.102   2.568   4.153  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.104   3.580   3.196  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4   50                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   54   55                                             
CONECT    5    4    6   21   56                                             
CONECT    6    5    7   57                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18   58                                             
CONECT   10    9   11   59                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   60                                             
CONECT   14   13   61   62                                                  
CONECT   15   13   16   17   63                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   67   68   69                                             
CONECT   18    9   19   20   70                                             
CONECT   19   18   71   72   73                                             
CONECT   20   18   74   75   76                                             
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   77                                                  
CONECT   24   23   25   27   78                                             
CONECT   25   24   26   79   80                                             
CONECT   26   25   81                                                       
CONECT   27   24   28   29   82                                             
CONECT   28   27   83                                                       
CONECT   29   27   30   31   84                                             
CONECT   30   29   85                                                       
CONECT   31   29   32   33   86                                             
CONECT   32   31   87                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   88                                                  
CONECT   36   35   37   41   89                                             
CONECT   37   36   38   90   91                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   92                                                       
CONECT   41   36   42   46                                                  
CONECT   42   41   43   93                                                  
CONECT   43   42   44   94                                                  
CONECT   44   43   45   95                                                  
CONECT   45   44   46   96                                                  
CONECT   46   45   41   97                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  194    0
END

RDKit          3D

97 97  0  0  0  0  0  0  0  0999 V2000
   -4.3102   -3.0155   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -3.1839   -3.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -4.6384   -3.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -2.2686   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -2.3078   -1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4912   -2.0024   -0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -0.8746   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -0.0433   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -0.5453    0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9134    0.7725    0.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366    1.2950   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.5919   -1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0896    2.6795   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6801    2.8820   -1.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988    2.8919    0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3746    1.9930    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    4.3535    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -1.5848    0.9706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7889   -2.8648    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -1.1173    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.4232   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.2092   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -1.9454   -1.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -1.1898   -1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3761   -1.6820   -1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -2.9624   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -1.2009    0.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4786   -0.5540    1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -0.3129    0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9206   -1.0271    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.2911    1.9301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9257   -0.6126    2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    1.2894    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.6476    3.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    1.8209    0.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    2.8426    1.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8126    3.6372   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    2.8319   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    2.8910   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0011   -2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    2.1863    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    1.0580    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5842    0.4755    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022    1.0080    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6446    2.1314    3.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.6955    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018   -1.9452   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608   -3.6472   -3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -3.2606   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -2.9145   -4.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -5.1886   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -5.1312   -4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -4.6394   -3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -2.5293   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.2383   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -3.3385   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -2.6974    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.4781    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    1.4454    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    3.4501   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9782    1.9326   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035    3.2357   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    2.6389    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2661    2.4709    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    1.0285    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5535    1.9504   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4932    4.5036    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    4.6935   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7264    4.9572    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.8432   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -3.3614    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -2.7278    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -3.6632    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.1385    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694   -1.0969    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616   -1.8396    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.9886   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.1300   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -1.7426   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.9621   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -3.4645   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -2.2111    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    0.3846    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.5050   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.9176    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.8622    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -0.1514    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684    1.5371   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    3.4406    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    4.0763   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    4.4886   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    1.0155   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.6524    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0474   -0.4200    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0844    0.5489    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024    2.5679    4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045    3.5805    3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  1
  6 57  1  0
  9 58  1  1
 10 59  1  0
 13 60  1  1
 14 61  1  0
 14 62  1  0
 15 63  1  1
 16 64  1  0
 16 65  1  0
 16 66  1  0
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 17 69  1  0
 18 70  1  6
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 20 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  1
 28 83  1  0
 29 84  1  6
 30 85  1  0
 31 86  1  1
 32 87  1  0
 35 88  1  0
 36 89  1  1
 37 90  1  0
 37 91  1  0
 40 92  1  0
 42 93  1  0
 43 94  1  0
 44 95  1  0
 45 96  1  0
 46 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoate	Generator

Chemical Formula

C₃₁H₅₁N₅O₁₀

Average Mass

653.7740 Da

Monoisotopic Mass

653.36359 Da

IUPAC Name

(3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid

Traditional Name

(3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C(=O)N[C@H](CC(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H51N5O10/c1-15(2)12-20(34-30(45)24(17(5)6)36-29(44)23(32)16(3)4)28(43)35-21(14-37)25(40)26(41)27(42)31(46)33-19(13-22(38)39)18-10-8-7-9-11-18/h7-11,15-17,19-21,23-27,37,40-42H,12-14,32H2,1-6H3,(H,33,46)(H,34,45)(H,35,43)(H,36,44)(H,38,39)/t19-,20+,21-,23+,24+,25+,26+,27-/m1/s1

InChI Key

WDNOOPOWGWWJRB-GEHIXKENSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacillus	NPAtlas	11827035
Bacillus sp. HC-70	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
3-phenylpropanoic-acid
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen compound
Primary alcohol
Primary amine
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-3.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	260.64 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	165.27 m³·mol⁻¹	ChemAxon
Polarizability	69.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018668

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pyloricidin A (NP0003999)

MOL for NP0003999 (Pyloricidin A)

3D MOL for NP0003999 (Pyloricidin A)

3D SDF for NP0003999 (Pyloricidin A)

3D-SDF for NP0003999 (Pyloricidin A)

PDB for NP0003999 (Pyloricidin A)

3D PDB for NP0003999 (Pyloricidin A)

SMILES for NP0003999 (Pyloricidin A)

INCHI for NP0003999 (Pyloricidin A)

Structure for NP0003999 (Pyloricidin A)

3D Structure for NP0003999 (Pyloricidin A)