BioLiP

PDB

BioLiP

PDB CCD ID:

XJK

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N4 O3 S

InChI:

InChI=1S/C20H19ClN4O3S/c1-22-19(26)17-18(11-4-6-12(21)7-5-11)29-20(24-17)25-10-23-13-8-15(27-2)16(28-3)9-14(13)25/h4-9,23H,10H2,1-3H3,(H,22,26)

InChIKey:

XPOHWHIIYSFTPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1c(sc(n1)N2CNc3c2cc(c(c3)OC)OC)c4ccc(cc4)Cl
CACTVS 3.385	CNC(=O)c1nc(sc1c2ccc(Cl)cc2)N3CNc4cc(OC)c(OC)cc34
ACDLabs 12.01	Clc1ccc(cc1)c1sc(nc1C(=O)NC)N1CNc2cc(OC)c(OC)cc21

Name:

5-(4-chlorophenyl)-2-(5,6-dimethoxy-2,3-dihydro-1H-benzimidazol-1-yl)-N-methyl-1,3-thiazole-4-carboxamide

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).