BioLiP

PDB

BioLiP

PDB CCD ID:

8M8

Number of entries in BioLiP:

Chemical formula:

C9 H8 N4 S

InChI:

InChI=1S/C9H8N4S/c1-5-6(2)8(14-7(5)3-10)9-11-4-12-13-9/h4H,1-2H3,(H,11,12,13)

InChIKey:

JSWDWANQMNSAMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(C)c(sc1C#N)c2n[nH]cn2
OpenEye OEToolkits 2.0.6	Cc1c(c(sc1C#N)c2nc[nH]n2)C

Name:

3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile

ZINC:

ZINC000000142760

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).