PRD_002381

Summary

Name:	thiopeptide TP15
Formula:	C77 H115 N26 O17 S3
Fomular weight:	1773.096
Component type:	peptide-like
Polymer sequences:	DHA, TRP, THR, ILE, ARG, THR, ARG, GLY, ARG, ILE, ALA, THR, BB9, DHA, BB9, DHA, BB9, MOH
Non-polymer components:
BIRD class:	Inhibitor
Represented as:	polymer

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C4=CC=C(N[C]4C5=CS[C](N5)C(=C)NC(=O)C6=CS[C](N6)[C@@H](NC(=O)[C@H](C)NC1=O)[C@@H](C)O)[C]7NC(=CS7)C(=O)OC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
SMILES	CACTVS	3.385	CC[CH](C)[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C4=CC=C(N[C]4C5=CS[C](N5)C(=C)NC(=O)C6=CS[C](N6)[CH](NC(=O)[CH](C)NC1=O)[CH](C)O)[C]7NC(=CS7)C(=O)OC)[CH](C)O)[CH](C)CC)[CH](C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]([C]2NC(=CS2)C(=O)NC(=C)[C]3NC(=CS3)[C]4C(=CC=C(N4)[C]5NC(=CS5)C(=O)OC)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)NCC(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)[C@@H](C)O)CCCNC(=[NH2+])N)[C@@H](C)CC)[C@@H](C)O)Cc6c[nH]c7c6cccc7)[C@@H](C)O)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)C1C(=O)NC(C(=O)NC([C]2NC(=CS2)C(=O)NC(=C)[C]3NC(=CS3)[C]4C(=CC=C(N4)[C]5NC(=CS5)C(=O)OC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)O)CCCNC(=[NH2+])N)C(C)CC)C(C)O)Cc6c[nH]c7c6cccc7)C(C)O)C