BioLiP

PDB

BioLiP

PDB CCD ID:

L3B

Number of entries in BioLiP:

Chemical formula:

C9 H7 N3 S

InChI:

InChI=1S/C9H7N3S/c1-6-4-2-3-5-7(6)8-10-9(13)12-11-8/h2-5H,1H3

InChIKey:

DEADBTNDSDWXDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	Cc1ccccc1C2=NC(=S)N=N2
ACDLabs 12.01	S=C1N=NC(=N1)c2ccccc2C

Name:

5-(2-methylphenyl)-3H-1,2,4-triazole-3-thione

ZINC:

ZINC000039702778

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).