BioLiP

PDB

BioLiP

PDB CCD ID:

KK7

Number of entries in BioLiP:

Chemical formula:

C15 H13 N5 O

InChI:

InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21)

InChIKey:

KMUXXLWWJGMJFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3
CACTVS 3.385	Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
ACDLabs 12.01	c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3

Name:

N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

ZINC:

ZINC000031125080

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).