BioLiP

PDB

BioLiP

PDB CCD ID:

PTV

Number of entries in BioLiP:

Chemical formula:

C13 H10 N4 O S2

InChI:

InChI=1S/C13H10N4OS2/c18-10(11-2-1-7-19-11)8-20-13-15-12(16-17-13)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16,17)

InChIKey:

PCHCUBVZNSWLHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3
CACTVS 3.370	O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3
ACDLabs 12.01	O=C(c1sccc1)CSc3nc(c2ccncc2)nn3

Name:

2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone

ZINC:

ZINC000044858596

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).