BioLiP

PDB

BioLiP

PDB CCD ID:

2IY

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl N3 S

InChI:

InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)

InChIKey:

KRQSUBRVYHNKPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N
CACTVS 3.385	CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N

Name:

3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile

ZINC:

ZINC000000095397

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).