BioLiP

PDB

BioLiP

PDB CCD ID:

W7U

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl N2 O S

InChI:

InChI=1S/C11H13ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-5,11,15H,6-7H2,1H3

InChIKey:

SEHNKXYOITWYIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O
CACTVS 3.385	CN1N=C(CSc2ccc(Cl)cc2)C[C@H]1O
OpenEye OEToolkits 2.0.7	CN1C(CC(=N1)CSc2ccc(cc2)Cl)O
ACDLabs 12.01	CN1N=C(CSc2ccc(Cl)cc2)CC1O

Name:

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

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).