BioLiP

PDB

BioLiP

PDB CCD ID:

W5C

Number of entries in BioLiP:

Chemical formula:

C11 H11 N3 O S

InChI:

InChI=1S/C11H11N3OS/c1-14-8-12-13-11(14)16-7-10(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

InChIKey:

MQPQQMUJJODTTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	Cn1cnnc1SCC(=O)c2ccccc2
ACDLabs 12.01	Cn1cnnc1SCC(=O)c1ccccc1

Name:

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one

ZINC:

ZINC000000273623

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).