BioLiP

PDB

BioLiP

PDB CCD ID:

A1BG4

Number of entries in BioLiP:

Chemical formula:

C17 H17 N5 O

InChI:

InChI=1S/C17H17N5O/c1-18-16-8-7-12(9-19-16)14-5-3-4-6-15(14)17(23)21-13-10-20-22(2)11-13/h3-11H,1-2H3,(H,18,19)(H,21,23)

InChIKey:

WDDHZWPWZGDUBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3
ACDLabs 14.52	O=C(Nc1cn(C)nc1)c1ccccc1c1ccc(NC)nc1
OpenEye OEToolkits 3.1.0.0	CNc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(c3)C

Name:

(2M)-2-[6-(methylamino)pyridin-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

ChEMBL:

CHEMBL5599055

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).