NP-MRD: Showing NP-Card for 2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid (NP0313286)

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Record Information

Version

2.0

Created at

2022-09-11 10:43:36 UTC

Updated at

2022-09-11 10:43:36 UTC

NP-MRD ID

NP0313286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

Description

Cyclo(pro-val-asn-pro-phe-ile-leu), also known as axinastatin 3, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Cyclo(pro-val-asn-pro-phe-ile-leu).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212432D          

 56 59  0  0  1  0            999 V2000
    4.6863   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -1.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8578   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7116   -0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379   -0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8260   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753   -3.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873   -2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    0.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856    0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8603    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    2.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    3.7469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5910    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    5.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863    3.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    5.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    4.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8166    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    5.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    5.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    3.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    4.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.0492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6910    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    2.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8267    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.6138    0.0000 O   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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  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
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  2  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  4  0  0  0
M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
    7.1849    2.7443    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    2.4871    1.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    2.8320    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    3.5630    2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    2.3905    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.5672    0.9477 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3691    0.7901    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.3313   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.5066   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.5677   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5094   -1.2515   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -0.7831   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -2.5019   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -2.0605    1.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -2.8044    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -2.9205    3.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -3.6268    1.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1886   -4.9801    2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -5.9161    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -5.0140   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -4.0707   -0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -3.6487   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -3.3900   -2.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -3.4487   -0.8657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8807   -4.5439   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -4.6050   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -4.8583   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -5.6402   -2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -2.1736   -1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -1.0603   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.0283   -1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.6951    0.5695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3021   -1.4092    1.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1991   -1.2621    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.7886    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301   -0.8338   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    0.5971    0.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.7161    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    2.1029    2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    2.8905    0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2138    3.1507   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    4.3103   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    4.1351   -2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    5.2097   -3.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    6.4569   -2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185    6.6363   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    5.5593   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    2.8270   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    3.3316   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    3.1234   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    4.0902    0.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4145    5.3802    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7276    3.6376    1.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7420    0.8508    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -0.2371   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.3664   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.5155    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237   -0.3206   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    0.0229   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -1.6256   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -2.7962    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -2.1763   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720   -3.2780   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -2.9917    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -3.1742    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -5.3338    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -4.8802    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -6.5891    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -6.4566    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -4.5240    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -5.5690   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3276   -0.6123    2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -0.7365    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    0.2571    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648   -1.3293    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958   -1.1607   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    0.1593   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -1.6057   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112212432D          

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M  END
> <DATABASE_ID>
NP0313286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60N8O8/c1-7-24(6)33-38(54)43-27(19-22(2)3)39(55)48-18-12-16-30(48)36(52)45-32(23(4)5)37(53)44-28(21-31(41)49)40(56)47-17-11-15-29(47)35(51)42-26(34(50)46-33)20-25-13-9-8-10-14-25/h8-10,13-14,22-24,26-30,32-33H,7,11-12,15-21H2,1-6H3,(H2,41,49)(H,42,51)(H,43,54)(H,44,53)(H,45,52)(H,46,50)/t24-,26-,27-,28-,29-,30-,32+,33-/m0/s1

> <INCHI_KEY>
ANLDPEXRVVIABH-WUUSPZRJSA-N

> <FORMULA>
C40H60N8O8

> <MOLECULAR_WEIGHT>
780.968

> <EXACT_MASS>
780.453410924

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.08845039141433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6R,9S,15S,18S,21S,24S)-21-benzyl-18-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(2-methylpropyl)-2,14-dioxo-6-(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

> <JCHEM_LOGP>
2.615981817145115

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.322875918746923

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9691580023863295

> <JCHEM_PKA_STRONGEST_BASIC>
12.743038215724225

> <JCHEM_POLAR_SURFACE_AREA>
247.64999999999995

> <JCHEM_REFRACTIVITY>
218.74750000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6R,9S,15S,18S,21S,24S)-21-benzyl-18-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       8.748  -2.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.144  -3.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.405  -2.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.801  -3.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.268  -0.909   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.528  -0.024   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.813  -0.874   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.719  -2.411   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.191  -0.187   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.475  -1.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.381  -2.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.666  -3.423   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.572  -4.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.194  -5.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.910  -4.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.003  -3.261   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.285   1.351   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.750   1.825   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.893   0.793   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.071   3.331   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.406   4.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.087   5.606   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.969   5.631   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      15.928   4.363   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      16.471   5.804   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.838   6.512   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.494   6.994   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.037   8.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.556   8.686   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      18.099  10.127   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      18.533   7.496   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      13.974   6.744   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      13.186   8.066   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.937   9.411   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.646   8.045   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.858   9.368   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.318   9.347   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.609  10.712   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      10.895   6.701   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.369   6.909   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.786   8.335   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.426   5.692   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.890   5.578   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.523   4.083   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.419   3.410   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.008   4.266   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       7.894   3.203   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.354   3.159   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.257   1.707   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.143   0.644   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.665   1.077   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.551   0.014   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.302   2.574   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       9.735   1.273   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       9.872  -0.261   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.611  -1.146   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55                                                       
CONECT   55   54    5   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
Axinastatin 3	MeSH

Chemical Formula

C₄₀H₆₀N₈O₈

Average Mass

780.9680 Da

Monoisotopic Mass

780.45341 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C1O)C(C)C

InChI Identifier

InChI=1S/C40H60N8O8/c1-7-24(6)33-38(54)43-27(19-22(2)3)39(55)48-18-12-16-30(48)36(52)45-32(23(4)5)37(53)44-28(21-31(41)49)40(56)47-17-11-15-29(47)35(51)42-26(34(50)46-33)20-25-13-9-8-10-14-25/h8-10,13-14,22-24,26-30,32-33H,7,11-12,15-21H2,1-6H3,(H2,41,49)(H,42,51)(H,43,54)(H,44,53)(H,45,52)(H,46,50)/t24-,26-,27-,28-,29-,30-,32+,33-/m0/s1

InChI Key

ANLDPEXRVVIABH-WUUSPZRJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

57468006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid (NP0313286)

MOL for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D MOL for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D SDF for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D-SDF for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

PDB for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D PDB for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

SMILES for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

INCHI for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

Structure for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)

3D Structure for NP0313286 (2-[(3s,6r,9s,15s,18s,21s,24s)-21-benzyl-18-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-isopropyl-15-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid)