BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGK

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O2

InChI:

InChI=1S/C17H16N4O2/c1-21-11-13(10-19-21)20-17(22)15-6-4-3-5-14(15)12-7-8-16(23-2)18-9-12/h3-11H,1-2H3,(H,20,22)

InChIKey:

FCFUOJDSXTXYGT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1cn(C)nc1)c1ccccc1c1ccc(OC)nc1
CACTVS 3.385	COc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3
OpenEye OEToolkits 3.1.0.0	Cn1cc(cn1)NC(=O)c2ccccc2c3ccc(nc3)OC

Name:

(2P)-2-(6-methoxypyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

ChEMBL:

CHEMBL5608024

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).