BioLiP

PDB

BioLiP

PDB CCD ID:

TR4

Number of entries in BioLiP:

Chemical formula:

C11 H10 N4 S

InChI:

InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3

InChIKey:

IIOQJYJHSDCILE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CSc1c(c(n(n1)c2ccccc2)N)C#N
ACDLabs 12.01	N#Cc1c(N)n(nc1SC)c2ccccc2
CACTVS 3.370	CSc1nn(c(N)c1C#N)c2ccccc2

Name:

5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile

ZINC:

ZINC000000161377

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).