NP-MRD: Showing NP-Card for (2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid (NP0235581)

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Record Information

Version

2.0

Created at

2022-09-06 18:16:01 UTC

Updated at

2022-09-06 18:16:01 UTC

NP-MRD ID

NP0235581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid

Description

Cyanostatin B belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid is found in Cobitis keyvani. (2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid was first documented in 2020 (PMID: 31542581). Based on a literature review very few articles have been published on Cyanostatin B (PMID: 35661508).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220162D          

 54 56  0  0  1  0            999 V2000
    5.9124  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137  -10.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9137   -9.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282  -10.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6282  -11.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426   -9.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571  -10.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716  -10.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4860  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860  -11.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005  -12.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860  -12.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860  -13.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716  -12.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716   -9.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571   -8.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860   -8.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005   -9.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860   -8.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2005   -7.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9150   -8.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005   -6.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7880   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8679   -6.3273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6526   -6.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2657   -6.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8241   -7.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087   -7.6441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2218   -7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0064   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6195   -6.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4041   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3603   -8.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9626   -8.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1780   -8.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7802   -8.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5649   -8.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1672   -9.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716   -7.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7716   -6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571   -8.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426   -7.6372    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 28 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
  -10.7538   -1.1394    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8561   -2.0160    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5486   -1.8957    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4484   -2.3824    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1332   -2.2634    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295   -2.7389    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -1.9911   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -0.5392   -0.1497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5767    0.1698    0.5786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -0.2309    0.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9643    1.1409    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -0.9116   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -2.3369   -0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.3844   -1.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810    0.2190   -1.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0531    1.1270   -3.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    2.2330   -2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    2.0855   -2.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634    3.1116   -2.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    4.2862   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    5.2795   -1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    4.4129   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    3.3978   -2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.8059   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.5284   -2.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    0.6859   -0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -0.1344    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.4611    0.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7528    0.4603    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -0.4003    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    0.4480   -0.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.4018   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    1.4536   -2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    0.6072   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -0.4186   -0.8461 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2670   -1.3002    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -2.2582    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054   -1.1554    0.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346   -2.0065    1.9769 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1967   -1.6961    2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -1.9836    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863   -1.0254    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1141   -1.3070   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121   -2.5246   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5247   -2.7898   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   -3.4838   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6665   -3.2158    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -1.7714    3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -0.9287    3.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -2.5298    4.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    2.3979    1.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3378    1.8393    2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    3.4499    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    4.3879    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0761   -0.3009    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3369   -1.7214   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7780   -0.8182   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6847   -1.6532    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9535   -3.0681    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6012   -2.4979    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3247   -0.8601    2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4967   -1.7830    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5951   -3.4351    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -2.9989    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9918   -1.2913    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -2.8895    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -3.7960    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -2.4960   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233   -2.0536   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -0.1144   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813    0.5319   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328    0.9673    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.5441    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.3670    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -2.5966    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -0.6627   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    1.5230   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.4715   -3.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715    1.1550   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514    3.0180   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    5.3247   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    5.3280   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    3.5782   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.4414    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.1376    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.2463    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    1.9795   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.9041   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    2.3824   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837    2.5122   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    1.0276   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.2565   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419    0.1624   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.9599   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -3.1823    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537   -3.0921    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400   -2.3806    3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -0.6536    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -0.0590    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921   -0.5378   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6830   -2.0780   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554   -4.4380   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   -3.9684    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904   -3.2028    4.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    3.0299    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    1.6001    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    1.0029    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    2.6863    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    2.9546    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    3.9985    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    4.2100   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    4.4414   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    5.4221    0.4826 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 39 48  1  0
 48 50  1  0
 48 49  2  0
 23 17  1  0
 35 31  1  0
 47 41  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  0
  7 69  1  0
  8 70  1  6
  9 71  1  0
  9 72  1  0
 10 73  1  1
 11 74  1  0
 13 75  1  0
 15 76  1  6
 16 77  1  0
 16 78  1  0
 18 79  1  0
 19 80  1  0
 21 81  1  0
 22 82  1  0
 23 83  1  0
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  6
 51105  1  6
 52106  1  0
 52107  1  0
 52108  1  0
 53109  1  0
 53110  1  0
 54111  1  0
 54112  1  0
 54113  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  6
 37 95  1  0
 39 96  1  6
 40 97  1  0
 40 98  1  0
 42 99  1  0
 43100  1  0
 45101  1  0
 46102  1  0
 47103  1  0
 50104  1  0
M  END


  Mrv1652309062220162D          

 54 56  0  0  1  0            999 V2000
    5.9124  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137  -10.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9137   -9.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282  -10.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6282  -11.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426   -9.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571  -10.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716  -10.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4860  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860  -11.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005  -12.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860  -12.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860  -13.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716  -12.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716   -9.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571   -8.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860   -8.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005   -9.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860   -8.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2005   -7.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9150   -8.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2005   -6.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7880   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8679   -6.3273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6526   -6.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2657   -6.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8241   -7.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087   -7.6441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2218   -7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0064   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6195   -6.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4041   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3603   -8.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9626   -8.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1780   -8.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7802   -8.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5649   -8.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1672   -9.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716   -7.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7716   -6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571   -8.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3426   -7.6372    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 28 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H](N)[C@H](O)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H59N5O9/c1-5-7-8-9-10-12-30(41)35(48)37(50)42-31(23-26-14-18-28(46)19-15-26)38(51)44(4)34(25(3)6-2)39(52)45-22-11-13-33(45)36(49)43-32(40(53)54)24-27-16-20-29(47)21-17-27/h14-21,25,30-35,46-48H,5-13,22-24,41H2,1-4H3,(H,42,50)(H,43,49)(H,53,54)/t25-,30+,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
BDDHCMIGYUBMCI-YGKFCERESA-N

> <FORMULA>
C40H59N5O9

> <MOLECULAR_WEIGHT>
753.938

> <EXACT_MASS>
753.4312785

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.7989738292791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-[(2S)-2-{[(2S,3R)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
2.984579526762686

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.639003607946543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.050688587772324

> <JCHEM_PKA_STRONGEST_BASIC>
10.19456443439829

> <JCHEM_POLAR_SURFACE_AREA>
229.80999999999997

> <JCHEM_REFRACTIVITY>
203.60400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-[(2S)-2-{[(2S,3R)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.036 -19.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.370 -18.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.704 -19.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.037 -18.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.371 -19.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.705 -18.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.039 -19.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.372 -18.876   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      20.372 -17.336   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      21.706 -19.646   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.706 -21.186   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.040 -18.876   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.040 -17.336   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      24.373 -19.646   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      25.707 -18.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.041 -19.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.041 -21.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.374 -21.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.374 -23.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.041 -24.266   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.041 -25.806   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      25.707 -23.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.707 -21.956   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.707 -17.336   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.373 -16.566   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      27.041 -16.566   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      28.374 -17.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.041 -15.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.374 -14.256   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      29.708 -15.026   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      28.374 -12.716   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      27.128 -11.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.604 -10.346   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.144 -10.346   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.620 -11.811   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.085 -12.287   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      32.229 -11.256   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      31.405 -13.793   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      32.870 -14.269   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.014 -13.239   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.479 -13.715   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.623 -12.684   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.088 -13.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.408 -14.666   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      39.873 -15.142   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      37.263 -15.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.799 -15.221   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.190 -15.775   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      34.654 -16.251   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      32.045 -16.806   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      25.707 -14.256   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.707 -12.716   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.373 -15.026   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.040 -14.256   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   51                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48   39   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   28   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₉N₅O₉

Average Mass

753.9380 Da

Monoisotopic Mass

753.43128 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H](N)[C@H](O)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C40H59N5O9/c1-5-7-8-9-10-12-30(41)35(48)37(50)42-31(23-26-14-18-28(46)19-15-26)38(51)44(4)34(25(3)6-2)39(52)45-22-11-13-33(45)36(49)43-32(40(53)54)24-27-16-20-29(47)21-17-27/h14-21,25,30-35,46-48H,5-13,22-24,41H2,1-4H3,(H,42,50)(H,43,49)(H,53,54)/t25-,30+,31-,32-,33-,34-,35-/m0/s1

InChI Key

BDDHCMIGYUBMCI-YGKFCERESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cobitis keyvani	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
N-acyl-amine
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Primary aliphatic amine
Organopnictogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9620484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11445627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao H, Zhao Z, Zhang L, Ju F: Cyanopeptides restriction and degradation co-mediate microbiota assembly during a freshwater cyanobacterial harmful algal bloom (CyanoHAB). Water Res. 2022 Jul 15;220:118674. doi: 10.1016/j.watres.2022.118674. Epub 2022 May 25. [PubMed:35661508 ]
Ujvarosi AZ, Hercog K, Riba M, Gonda S, Filipic M, Vasas G, Zegura B: The cyanobacterial oligopeptides microginins induce DNA damage in the human hepatocellular carcinoma (HepG2) cell line. Chemosphere. 2020 Feb;240:124880. doi: 10.1016/j.chemosphere.2019.124880. Epub 2019 Sep 16. [PubMed:31542581 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid (NP0235581)

MOL for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0235581 ((2s)-2-({[(2s)-1-[(2s,3s)-2-[(2s)-2-{[(2s,3r)-3-amino-1,2-dihydroxydecylidene]amino}-3-(4-hydroxyphenyl)-n-methylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid)