BioLiP

PDB

BioLiP

PDB CCD ID:

RKO

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl N4 O S

InChI:

InChI=1S/C14H11ClN4OS/c15-9-5-6-12(16-7-9)19-13(20)8-21-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H,17,18)(H,16,19,20)

InChIKey:

OOYJNUNOVRCHJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(NC(=O)CSc2[nH]c3ccccc3n2)nc1
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)[nH]c(n2)SCC(=O)Nc3ccc(cn3)Cl

Name:

2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-(5-chloranylpyridin-2-yl)ethanamide

ZINC:

ZINC000000051639

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).