BioLiP

PDB

BioLiP

PDB CCD ID:

M3A

Number of entries in BioLiP:

Chemical formula:

C16 H13 N7 O

InChI:

InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)

InChIKey:

CYMJSSGSRPDYFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N
CACTVS 3.385	Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
ACDLabs 12.01	c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3

Name:

5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide

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).