Summary

IMPPAT Phytochemical identifier: IMPHY000972

Phytochemical name: cyclo[Ile-Ile-Leu-Val-Pro-Pro-Phe-Phe-D-Leu]

Synonymous chemical names:
cyclolinopeptide a

External chemical identifiers:
CID:44201989, ChEMBL:CHEMBL1966626

---

Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)CC(C)C)C(C)C)CCC2)C

InChI:
InChI=1S/C57H85N9O9/c1-11-36(9)47-54(72)61-41(30-34(5)6)51(69)62-46(35(7)8)57(75)66-28-20-26-45(66)56(74)65-27-19-25-44(65)53(71)60-43(32-39-23-17-14-18-24-39)50(68)59-42(31-38-21-15-13-16-22-38)49(67)58-40(29-33(3)4)52(70)63-48(37(10)12-2)55(73)64-47/h13-18,21-24,33-37,40-48H,11-12,19-20,25-32H2,1-10H3,(H,58,67)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t36-,37-,40+,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

InChIKey:
TTZALNKZCLGFGS-SPXASUETSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@@H]CCC)C)))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]CCCN5C=O)[C@H]NC=O)[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC%30=O)))[C@H]CC))C)))))CCC)C))))))CC)C))))CCC5)))))))))))))))))))))))C

Functional groups:
CC(=O)NC, CN(C)C(C)=O, CNC(C)=O

---

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

---

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: 0.64

---

Chemical structure download