BioLiP

PDB

BioLiP

PDB CCD ID:

4QX

Number of entries in BioLiP:

Chemical formula:

C12 H15 Cl N6 O

InChI:

InChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)

InChIKey:

WQFRHSPASBOZIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2
ACDLabs 12.01	C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O
OpenEye OEToolkits 1.9.2	CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl

Name:

3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide

ZINC:

ZINC000584905049

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).