Summary

IMPPAT Phytochemical identifier: IMPHY014564

Phytochemical name: H-Pro-Ala-Asn-Leu-Pro-Trp-Gly-Ser-Ser-Asn-Val-OH

Synonymous chemical names:
yg-3

External chemical identifiers:
CID:101594430

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Chemical structure information

SMILES:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)N)CO)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C)CC(=O)N)CC(C)C

InChI:
InChI=1S/C51H76N14O16/c1-24(2)16-34(62-45(74)32(18-38(52)68)59-42(71)26(5)57-44(73)30-12-8-14-54-30)50(79)65-15-9-13-37(65)49(78)61-31(17-27-20-55-29-11-7-6-10-28(27)29)43(72)56-21-40(70)58-35(22-66)47(76)63-36(23-67)48(77)60-33(19-39(53)69)46(75)64-41(25(3)4)51(80)81/h6-7,10-11,20,24-26,30-37,41,54-55,66-67H,8-9,12-19,21-23H2,1-5H3,(H2,52,68)(H2,53,69)(H,56,72)(H,57,73)(H,58,70)(H,59,71)(H,60,77)(H,61,78)(H,62,74)(H,63,76)(H,64,75)(H,80,81)/t26-,30-,31-,32-,33-,34-,35-,36-,37-,41-/m0/s1

InChIKey:
KGDYXGWOWUNPTR-LUTHQIGCSA-N

DeepSMILES:
OC[C@@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CC)C)))))CC=O)N))))))CO)))))NC=O)CNC=O)[C@H]Ccc[nH]cc5cccc6))))))))))NC=O)[C@@H]CCCN5C=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]CCCN5)))))))C))))CC=O)N))))))CCC)C

Functional groups:
CC(=O)NC, CC(=O)O, CC(N)=O, CN(C)C(C)=O, CNC, CNC(C)=O, CO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CNC(=O)CNC(=O)C1CCCN1)NCC(=O)N1CCCC1C(=O)NCCc1c[nH]c2ccccc12

Scaffold Graph/Node level:
OC(CNC(O)CNC(O)C1CCCN1)NCC(O)N1CCCC1C(O)NCCC1CNC2CCCCC12

Scaffold Graph level:
CC(CCC(C)CCC(C)C1CCCC1C(C)CCCC1CCC2CCCCC21)CCC(C)C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic Polymers

ClassyFire Class: Polypeptides

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Linear peptides

NP-Likeness score: -0.1

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Chemical structure download