BioLiP

PDB

BioLiP

PDB CCD ID:

FRX

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N4 O4 S

InChI:

InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1

InChIKey:

VUKPNWLGSLOHIF-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc2sc1nc(cc1c2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)NCCO
CACTVS 3.341	OCCNC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)CC(C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl
CACTVS 3.341	OCCNC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3

Name:

(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

DrugBank:

DB07792

ZINC:

ZINC000028818268

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).