BioLiP

PDB

BioLiP

PDB CCD ID:

A1I00

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl F N4 O

InChI:

InChI=1S/C22H18ClFN4O/c1-14-5-4-6-17(24)20(14)27-22-21(26-18-7-2-3-12-28(18)22)15-8-10-16(11-9-15)25-19(29)13-23/h2-12,27H,13H2,1H3,(H,25,29)

InChIKey:

DXOHHCMCPCHSAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(F)c1Nc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4
OpenEye OEToolkits 2.0.7	Cc1cccc(c1Nc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F

Name:

2-chloranyl-~{N}-[4-[3-[(2-fluoranyl-6-methyl-phenyl)amino]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).