BioLiP

PDB

BioLiP

PDB CCD ID:

A1BG3

Number of entries in BioLiP:

Chemical formula:

C17 H15 F N4 O

InChI:

InChI=1S/C17H15FN4O/c1-11-7-12(8-19-16(11)18)14-5-3-4-6-15(14)17(23)21-13-9-20-22(2)10-13/h3-10H,1-2H3,(H,21,23)

InChIKey:

KJYDMCVPVRPDHU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(cnc1F)c2ccccc2C(=O)Nc3cnn(c3)C
ACDLabs 14.52	O=C(Nc1cn(C)nc1)c1ccccc1c1cc(C)c(F)nc1
CACTVS 3.385	Cn1cc(NC(=O)c2ccccc2c3cnc(F)c(C)c3)cn1

Name:

(2P)-2-(6-fluoro-5-methylpyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

ChEMBL:

CHEMBL5607448

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).