Summary

IMPPAT Phytochemical identifier: IMPHY014566

Phytochemical name: H-Gly-His-Lys-Ile-Ala-Thr-Phe-Gln-Glu-Arg-OH

Synonymous chemical names:
yg-1

External chemical identifiers:
CID:101594432

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Chemical structure information

SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCC(=O)O)CCC(=O)N)Cc1ccccc1)[C@H](O)C)C)[C@H](CC)C)NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN

InChI:
InChI=1S/C52H83N17O15/c1-5-27(2)41(68-46(78)32(14-9-10-20-53)63-48(80)37(62-39(72)24-54)23-31-25-58-26-60-31)49(81)61-28(3)43(75)69-42(29(4)70)50(82)67-36(22-30-12-7-6-8-13-30)47(79)65-33(16-18-38(55)71)44(76)64-34(17-19-40(73)74)45(77)66-35(51(83)84)15-11-21-59-52(56)57/h6-8,12-13,25-29,32-37,41-42,70H,5,9-11,14-24,53-54H2,1-4H3,(H2,55,71)(H,58,60)(H,61,81)(H,62,72)(H,63,80)(H,64,76)(H,65,79)(H,66,77)(H,67,82)(H,68,78)(H,69,75)(H,73,74)(H,83,84)(H4,56,57,59)/t27-,28-,29+,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1

InChIKey:
YWIIIROWEXGMAF-PBEFRTBXSA-N

DeepSMILES:
NCCCC[C@@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CCCN=CN)N)))))))))CCC=O)O)))))))CCC=O)N)))))))Ccccccc6))))))))))[C@H]O)C)))))C))))[C@H]CC))C)))))NC=O)[C@H]Cc[nH]cnc5))))))NC=O)CN

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1cnc[nH]1)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CNCN1)NCC(O)NCC(O)NCC(O)NCC(O)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CCC(C)CCC(C)CCC(C)CCC(C)CCC1CCCC1

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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-Likeness score: 0.243

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Chemical structure download