BioLiP

PDB

BioLiP

PDB CCD ID:

A1I0S

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl F N4 O

InChI:

InChI=1S/C23H20ClFN4O/c1-14-6-5-7-15(2)21(14)28-23-22(27-19-8-3-4-11-29(19)23)17-10-9-16(12-18(17)25)26-20(30)13-24/h3-12,28H,13H2,1-2H3,(H,26,30)

InChIKey:

KWDFAUCEJURBAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(C)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4F
OpenEye OEToolkits 2.0.7	Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4F)NC(=O)CCl)C

Name:

2-chloranyl-~{N}-[4-[3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-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).