BioLiP

PDB

BioLiP

PDB CCD ID:

4R0

Number of entries in BioLiP:

Chemical formula:

C13 H17 Cl N6 O

InChI:

InChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19)

InChIKey:

HSFMSVIZAIBADX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1Cl)Nc2nc(nn2C(=O)NC(C)C)N
CACTVS 3.385	CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2
ACDLabs 12.01	c2(cc(Nc1nc(nn1C(NC(C)C)=O)N)ccc2Cl)C

Name:

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

ChEMBL:

CHEMBL5201485

ZINC:

ZINC000584904893

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).