BioLiP

PDB

BioLiP

PDB CCD ID:

8V7

Number of entries in BioLiP:

Chemical formula:

C14 H14 N6 O S

InChI:

InChI=1S/C14H14N6OS/c1-9(2)20-8-16-19-12(20)14-17-10(7-22-14)13(21)18-11-5-3-4-6-15-11/h3-9H,1-2H3,(H,15,18,21)

InChIKey:

ZHXCEXPJHPAARV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3n(c(c2nc(C(=O)Nc1ncccc1)cs2)nn3)C(C)C
CACTVS 3.385	CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3
OpenEye OEToolkits 2.0.6	CC(C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3

Name:

2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide

ChEMBL:

CHEMBL4105386

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).