Summary

IMPPAT Phytochemical identifier: IMPHY000098

Phytochemical name: Cyclolinopeptide B

Synonymous chemical names:
cyclolinopeptide b

External chemical identifiers:
CID:10581956

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Chemical structure information

SMILES:
CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)[C@H](CC)C)CCC3)CCC2)C(C)C)[C@H](CC)C

InChI:
InChI=1S/C56H83N9O9S/c1-10-35(7)46-54(72)57-39(26-29-75-9)48(66)58-40(30-33(3)4)50(68)63-47(36(8)11-2)56(74)65-28-19-25-44(65)55(73)64-27-18-24-43(64)52(70)60-41(31-37-20-14-12-15-21-37)49(67)59-42(32-38-22-16-13-17-23-38)51(69)61-45(34(5)6)53(71)62-46/h12-17,20-23,33-36,39-47H,10-11,18-19,24-32H2,1-9H3,(H,57,72)(H,58,66)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68)/t35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

InChIKey:
BRDMGDLQYNAXNM-NGFONASMSA-N

DeepSMILES:
CSCC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]NC=O)[C@H]NC=O)[C@@H]NC=O)[C@@H]NC%27=O)))CCC)C))))))[C@H]CC))C))))CCC5))))))CCC5)))))))))))))CC)C)))))[C@H]CC))C

Functional groups:
CN(C)C(C)=O, CNC(C)=O, CSC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)CN1

Scaffold Graph/Node level:
OC1CNC(O)CNC(O)CNC(O)C(CC2CCCCC2)NC(O)C(CC2CCCCC2)NC(O)C2CCCN2C(O)C2CCCN2C(O)CNC(O)CN1

Scaffold Graph level:
CC1CCC(C)CCC(C)CCC(C)C2CCCC2C(C)C2CCCC2C(C)CC(CC2CCCCC2)C(C)CC(CC2CCCCC2)C(C)CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides

NP-Likeness score: 0.65

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Chemical structure download