BioLiP

PDB

BioLiP

PDB CCD ID:

4QZ

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N6 O

InChI:

InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1

InChIKey:

ZLOKMYYNNUNJBU-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl
ACDLabs 12.01	C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O
CACTVS 3.385	C[CH](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
CACTVS 3.385	C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
OpenEye OEToolkits 1.9.2	C[C@@H](c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl

Name:

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

ZINC:

ZINC000584905070

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).