BioLiP

PDB

BioLiP

PDB CCD ID:

A1I0W

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl F N4 O

InChI:

InChI=1S/C22H18ClFN4O/c23-13-20(29)26-17-10-8-15(9-11-17)21-22(28-12-4-3-7-19(28)27-21)25-14-16-5-1-2-6-18(16)24/h1-12,25H,13-14H2,(H,26,29)

InChIKey:

AGZOSCGRRVJCEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccccc1CNc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F

Name:

2-chloranyl-~{N}-[4-[3-[(2-fluorophenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenyl]ethanamide

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).