BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYS

Number of entries in BioLiP:

Chemical formula:

C27 H34 N8 O2

InChI:

InChI=1S/C27H34N8O2/c1-7-25(36)30-20-15-21(24(37-6)16-22(20)34(5)14-13-33(3)4)32-27-28-11-10-19(31-27)23-17-29-26-18(2)9-8-12-35(23)26/h8-12,15-17H,7,13-14H2,1-6H3,(H,30,36)(H,28,31,32)

InChIKey:

XQQWWBLOZZFKTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1cnc2c(C)cccn12
OpenEye OEToolkits 3.1.0.0	CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cnc4n3cccc4C
CACTVS 3.385	CCC(=O)Nc1cc(Nc2nccc(n2)c3cnc4n3cccc4C)c(OC)cc1N(C)CCN(C)C

Name:

N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4M)-4-[(4S)-8-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide

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).