BioLiP

PDB

BioLiP

PDB CCD ID:

W7U

Number of entries in BioLiP:

Chemical formula:

C11 H11 Cl N2 O S

InChI:

InChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,15H,7H2,1H3

InChIKey:

SKNXMYGKUCMKBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c(cc(n1)CSc2ccc(cc2)Cl)O
ACDLabs 14.52 CACTVS 3.385	Cn1nc(CSc2ccc(Cl)cc2)cc1O

Name:

3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-5-ol

ZINC:

ZINC000100914016

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).