BioLiP

PDB

BioLiP

PDB CCD ID:

AJB

Number of entries in BioLiP:

Chemical formula:

C14 H14 N6 O S2

InChI:

InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)

InChIKey:

JEBOJMQHVUEKBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3
OpenEye OEToolkits 1.5.0	Cc1csc(n1)NC(=O)c2cc(ccc2N)Sc3nncn3C
ACDLabs 10.04	O=C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3N

Name:

2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide;
2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N-(4-methyl-thiazole-2-yl)benzamide

ChEMBL:

CHEMBL489514

DrugBank:

DB07358

ZINC:

ZINC000003818195

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).