NP-MRD: Showing NP-Card for Pyloricidin A1 (NP0004000)

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Record Information

Version

2.0

Created at

2020-12-09 01:31:30 UTC

Updated at

2021-07-15 16:47:58 UTC

NP-MRD ID

NP0004000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyloricidin A1

Provided By

NPAtlas

Description

(3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene]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 A1 is found in Bacillus. Based on a literature review very few articles have been published on (3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene]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          

100100  0  0  0  0            999 V2000
   -3.6592   -1.7609   -2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -2.0130   -1.4578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1924   -1.4583   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5863   -1.8465    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    0.0010    0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8933    0.7964   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103    1.6628   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218    1.7829    0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    2.4498   -1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4179    2.1613   -2.6171 N   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2009    2.0811   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5329    2.4674    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1206    2.6598   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.4325    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    1.4675   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -0.2085    0.9215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.2037    1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8089    0.7487    2.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8728   -0.0906    3.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2864   -0.4666    3.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    0.7045    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.8290    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.5347   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -1.1079    0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.1373    0.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -3.3924    1.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0682   -3.1849    2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.6397    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2158   -0.3480   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -2.5330   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0560   -3.8468    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -2.1811    0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4688   -3.0648   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -0.7943   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.1807    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -0.4473   -1.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.9145   -1.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0953    1.3534   -2.8180 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4786    2.7701   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    3.1742   -2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    3.6645   -3.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655    1.1195   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    2.1696   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    2.3946    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496    1.5013   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9439    0.4121   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    0.2292   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -2.6213   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.8975   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.8537   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -3.1141   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -1.5846   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -1.9754    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390   -2.6492    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1944   -2.2247   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0813   -0.9848    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.1873    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.7356   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971    3.5401   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    2.3768   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400    1.1246   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2853    0.9582   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470    3.3258    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4360    1.6574    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5527    2.9404    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1261    2.8099   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2983    1.9175   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7673    3.6281   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.0647    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0760    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.7387    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    1.0684    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.0021    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.5211    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -0.3028    4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    0.1838    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    0.4144    5.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.6007    4.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    1.7850    4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -0.5953    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -2.3493   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -4.2457    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -3.6016    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -3.2953    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.4306    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.2675    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -2.5599   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -4.4495   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -2.4673    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -3.9397   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -1.1988   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    1.5633   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    1.1915   -3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    0.7600   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    4.6078   -3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565    2.9091    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    3.2220    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2838    1.6105    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7381   -0.2501   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619   -0.6391   -1.9082 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
  3  4  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  1  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  1  0  0  0
  6 58  1  0  0  0  0
  9 59  1  1  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  1  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  6  0  0  0
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 18 72  1  0  0  0  0
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 41 95  1  0  0  0  0
 43 96  1  0  0  0  0
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 46 99  1  0  0  0  0
 47100  1  0  0  0  0
M  END

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   -3.6592   -1.7609   -2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -2.0130   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.4583   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5863   -1.8465    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    0.0010    0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8933    0.7964   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103    1.6628   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218    1.7829    0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    2.4498   -1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4179    2.1613   -2.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    2.0811   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5329    2.4674    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1206    2.6598   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.4325    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    1.4675   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -0.2085    0.9215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.2037    1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8089    0.7487    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.0906    3.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2864   -0.4666    3.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    0.7045    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.8290    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.5347   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -1.1079    0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.1373    0.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -3.3924    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -3.1849    2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.6397    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2158   -0.3480   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -2.5330   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0560   -3.8468    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -2.1811    0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4688   -3.0648   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -0.7943   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.1807    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -0.4473   -1.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.9145   -1.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0953    1.3534   -2.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786    2.7701   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    3.1742   -2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117493D          

100100  0  0  0  0            999 V2000
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 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  1  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  1  0  0  0
  6 58  1  0  0  0  0
  9 59  1  1  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  1  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  6  0  0  0
 18 71  1  0  0  0  0
 18 72  1  0  0  0  0
 19 73  1  6  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  6  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 84  1  0  0  0  0
 28 85  1  1  0  0  0
 29 86  1  0  0  0  0
 30 87  1  6  0  0  0
 31 88  1  0  0  0  0
 32 89  1  1  0  0  0
 33 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 92  1  1  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 41 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004000

> <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])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/C32H53N5O10/c1-7-18(6)25(37-30(45)24(33)17(4)5)31(46)35-21(13-16(2)3)29(44)36-22(15-38)26(41)27(42)28(43)32(47)34-20(14-23(39)40)19-11-9-8-10-12-19/h8-12,16-18,20-22,24-28,38,41-43H,7,13-15,33H2,1-6H3,(H,34,47)(H,35,46)(H,36,44)(H,37,45)(H,39,40)/t18-,20+,21-,22+,24-,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
GCTBIAPBXCZZKV-JKIMWYTHSA-N

> <FORMULA>
C32H53N5O10

> <MOLECULAR_WEIGHT>
667.801

> <EXACT_MASS>
667.379242927

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.70829339899424

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

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-3.0009017675954963

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.771586193386442

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7694022760414336

> <JCHEM_PKA_STRONGEST_BASIC>
8.213424877751974

> <JCHEM_POLAR_SURFACE_AREA>
260.63999999999993

> <JCHEM_REFRACTIVITY>
169.87219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   -3.6592   -1.7609   -2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -2.0130   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.4583   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5863   -1.8465    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    0.0010    0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8933    0.7964   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103    1.6628   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218    1.7829    0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    2.4498   -1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4179    2.1613   -2.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    2.0811   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5329    2.4674    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1206    2.6598   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.4325    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    1.4675   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -0.2085    0.9215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.2037    1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8089    0.7487    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.0906    3.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2864   -0.4666    3.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    0.7045    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.8290    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.5347   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -1.1079    0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.1373    0.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -3.3924    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -3.1849    2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.6397    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2158   -0.3480   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -2.5330   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0560   -3.8468    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -2.1811    0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4688   -3.0648   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -0.7943   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.1807    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -0.4473   -1.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.9145   -1.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0953    1.3534   -2.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786    2.7701   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    3.1742   -2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    3.6645   -3.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655    1.1195   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    2.1696   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    2.3946    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496    1.5013   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9439    0.4121   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    0.2292   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -2.6213   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.8975   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.8537   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -3.1141   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -1.5846   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -1.9754    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390   -2.6492    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1944   -2.2247   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0813   -0.9848    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.1873    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.7356   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971    3.5401   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    2.3768   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400    1.1246   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2853    0.9582   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470    3.3258    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4360    1.6574    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5527    2.9404    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1261    2.8099   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2983    1.9175   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7673    3.6281   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.0647    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0760    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.7387    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    1.0684    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.0021    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.5211    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -0.3028    4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    0.1838    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    0.4144    5.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.6007    4.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    1.7850    4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -0.5953    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -2.3493   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -4.2457    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -3.6016    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -3.2953    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.4306    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.2675    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -2.5599   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -4.4495   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -2.4673    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -3.9397   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -1.1988   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    1.5633   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    1.1915   -3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    0.7600   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    4.6078   -3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565    2.9091    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    3.2220    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2838    1.6105    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7381   -0.2501   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619   -0.6391   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 37 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  1
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  1
  6 58  1  0
  9 59  1  1
 10 60  1  0
 10 61  1  0
 11 62  1  1
 12 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 13 68  1  0
 16 69  1  0
 17 70  1  6
 18 71  1  0
 18 72  1  0
 19 73  1  6
 20 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 26 83  1  0
 27 84  1  0
 28 85  1  1
 29 86  1  0
 30 87  1  6
 31 88  1  0
 32 89  1  1
 33 90  1  0
 36 91  1  0
 37 92  1  1
 38 93  1  0
 38 94  1  0
 41 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 47100  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      -3.659  -1.761  -2.120  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.946  -2.013  -1.458  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.192  -1.458  -0.115  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.586  -1.847   0.400  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.050   0.001   0.078  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.893   0.796  -0.745  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.910   1.663  -0.287  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.122   1.783   0.921  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.751   2.450  -1.241  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.418   2.161  -2.617  0.00  0.00           N+0
HETATM   11  C   UNK     0      -9.201   2.081  -0.988  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.533   2.467   0.428  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.121   2.660  -2.020  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.664   0.433   0.156  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.324   1.468  -0.504  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.641  -0.209   0.922  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.290   0.204   1.023  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.809   0.749   2.307  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.873  -0.091   3.519  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.286  -0.467   3.857  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.320   0.705   4.717  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.410  -0.829   0.416  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.818  -1.535  -0.570  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.895  -1.108   0.855  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.761  -2.137   0.214  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.597  -3.392   1.077  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.068  -3.185   2.362  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.158  -1.640   0.288  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.216  -0.348  -0.342  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.170  -2.533  -0.323  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.056  -3.847   0.172  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.614  -2.181   0.049  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.469  -3.065  -0.639  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.939  -0.794  -0.163  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.425   0.181   0.484  0.00  0.00           O+0
HETATM   36  N   UNK     0       6.912  -0.447  -1.170  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.258   0.915  -1.392  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.095   1.353  -2.818  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.479   2.770  -2.996  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.625   3.174  -2.694  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.556   3.664  -3.504  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.665   1.119  -0.906  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.989   2.170  -0.110  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.275   2.395   0.365  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.250   1.501  -0.001  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.944   0.412  -0.819  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.644   0.229  -1.269  0.00  0.00           C+0
HETATM   48  H   UNK     0      -2.968  -2.621  -1.851  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.785  -1.898  -3.240  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.115  -0.854  -1.898  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.174  -3.114  -1.488  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.753  -1.585  -2.135  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.489  -1.975   0.592  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.539  -2.649   1.158  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.194  -2.225  -0.442  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.081  -0.985   0.921  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.456   0.187   1.151  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.747   0.736  -1.802  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.597   3.540  -1.057  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.425   2.377  -2.840  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.540   1.125  -2.812  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.285   0.958  -1.048  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.847   3.326   0.698  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.436   1.657   1.145  0.00  0.00           H+0
HETATM   65  H   UNK     0     -10.553   2.940   0.472  0.00  0.00           H+0
HETATM   66  H   UNK     0     -11.126   2.810  -1.531  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.298   1.918  -2.827  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.767   3.628  -2.439  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.948  -1.065   1.423  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.208   1.076   0.252  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.361   1.739   2.451  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.260   1.068   2.145  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.234  -1.002   3.443  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.526  -1.521   3.643  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.465  -0.303   4.972  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.046   0.184   3.387  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.812   0.414   5.644  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.773   0.601   4.765  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.536   1.785   4.521  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.299  -0.595   1.650  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.330  -2.349  -0.756  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.058  -4.246   0.616  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.471  -3.602   1.157  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.357  -3.295   3.049  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.488  -1.431   1.337  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.660   0.268   0.234  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.037  -2.560  -1.414  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.409  -4.449  -0.546  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.730  -2.467   1.133  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.523  -3.940  -0.143  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.373  -1.199  -1.745  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.604   1.563  -0.750  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.058   1.192  -3.135  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.770   0.760  -3.475  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.595   4.608  -3.115  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.257   2.909   0.210  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.535   3.222   0.997  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.284   1.611   0.332  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.738  -0.250  -1.073  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.462  -0.639  -1.908  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   54   55   56                                             
CONECT    5    3    6   14   57                                             
CONECT    6    5    7   58                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   59                                             
CONECT   10    9   60   61                                                  
CONECT   11    9   12   13   62                                             
CONECT   12   11   63   64   65                                             
CONECT   13   11   66   67   68                                             
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   69                                                  
CONECT   17   16   18   22   70                                             
CONECT   18   17   19   71   72                                             
CONECT   19   18   20   21   73                                             
CONECT   20   19   74   75   76                                             
CONECT   21   19   77   78   79                                             
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   80                                                  
CONECT   25   24   26   28   81                                             
CONECT   26   25   27   82   83                                             
CONECT   27   26   84                                                       
CONECT   28   25   29   30   85                                             
CONECT   29   28   86                                                       
CONECT   30   28   31   32   87                                             
CONECT   31   30   88                                                       
CONECT   32   30   33   34   89                                             
CONECT   33   32   90                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   91                                                  
CONECT   37   36   38   42   92                                             
CONECT   38   37   39   93   94                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   95                                                       
CONECT   42   37   43   47                                                  
CONECT   43   42   44   96                                                  
CONECT   44   43   45   97                                                  
CONECT   45   44   46   98                                                  
CONECT   46   45   47   99                                                  
CONECT   47   46   42  100                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   41                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  200    0
END

RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
   -3.6592   -1.7609   -2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459   -2.0130   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.4583   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5863   -1.8465    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    0.0010    0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8933    0.7964   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103    1.6628   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1218    1.7829    0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    2.4498   -1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4179    2.1613   -2.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    2.0811   -0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5329    2.4674    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1206    2.6598   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.4325    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    1.4675   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -0.2085    0.9215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.2037    1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8089    0.7487    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.0906    3.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2864   -0.4666    3.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    0.7045    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.8290    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.5347   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -1.1079    0.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.1373    0.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -3.3924    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -3.1849    2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.6397    0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2158   -0.3480   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -2.5330   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0560   -3.8468    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -2.1811    0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4688   -3.0648   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -0.7943   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.1807    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -0.4473   -1.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.9145   -1.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0953    1.3534   -2.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786    2.7701   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    3.1742   -2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    3.6645   -3.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655    1.1195   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    2.1696   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    2.3946    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496    1.5013   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9439    0.4121   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    0.2292   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -2.6213   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.8975   -3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.8537   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -3.1141   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -1.5846   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -1.9754    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390   -2.6492    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1944   -2.2247   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0813   -0.9848    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.1873    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.7356   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971    3.5401   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248    2.3768   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400    1.1246   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2853    0.9582   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470    3.3258    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4360    1.6574    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5527    2.9404    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1261    2.8099   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2983    1.9175   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7673    3.6281   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.0647    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    1.0760    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    1.7387    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601    1.0684    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.0021    3.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.5211    3.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -0.3028    4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    0.1838    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    0.4144    5.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.6007    4.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    1.7850    4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -0.5953    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -2.3493   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -4.2457    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -3.6016    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -3.2953    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.4306    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.2675    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -2.5599   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -4.4495   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -2.4673    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -3.9397   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -1.1988   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    1.5633   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    1.1915   -3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    0.7600   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    4.6078   -3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2565    2.9091    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    3.2220    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2838    1.6105    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7381   -0.2501   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619   -0.6391   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
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  5 14  1  0
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 47 42  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
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  2 52  1  0
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  5 57  1  1
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 47100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₃₂H₅₃N₅O₁₀

Average Mass

667.8010 Da

Monoisotopic Mass

667.37924 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(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/C32H53N5O10/c1-7-18(6)25(37-30(45)24(33)17(4)5)31(46)35-21(13-16(2)3)29(44)36-22(15-38)26(41)27(42)28(43)32(47)34-20(14-23(39)40)19-11-9-8-10-12-19/h8-12,16-18,20-22,24-28,38,41-43H,7,13-15,33H2,1-6H3,(H,34,47)(H,35,46)(H,36,44)(H,37,45)(H,39,40)/t18-,20+,21-,22+,24-,25-,26-,27-,28+/m0/s1

InChI Key

GCTBIAPBXCZZKV-JKIMWYTHSA-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

Species Where Detected

Species Name	Source	Reference
Bacillus sp. HC-70	KNApSAcK Database	22123792

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	-2.4	ALOGPS
logP	-3	ChemAxon
logS	-3.6	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	20	ChemAxon
Refractivity	169.87 m³·mol⁻¹	ChemAxon
Polarizability	71.71 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

NPA000982

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pyloricidin A1 (NP0004000)

MOL for NP0004000 (Pyloricidin A1)

3D MOL for NP0004000 (Pyloricidin A1)

3D SDF for NP0004000 (Pyloricidin A1)

3D-SDF for NP0004000 (Pyloricidin A1)

PDB for NP0004000 (Pyloricidin A1)

3D PDB for NP0004000 (Pyloricidin A1)

SMILES for NP0004000 (Pyloricidin A1)

INCHI for NP0004000 (Pyloricidin A1)

Structure for NP0004000 (Pyloricidin A1)

3D Structure for NP0004000 (Pyloricidin A1)