BioLiP

PDB

BioLiP

PDB CCD ID:

YB3

Number of entries in BioLiP:

Chemical formula:

C21 H21 F N6

InChI:

InChI=1S/C21H21FN6/c1-14-12-28-13-16(10-18(22)21(28)24-14)20-23-11-15-9-17(3-4-19(15)25-20)27-7-5-26(2)6-8-27/h3-4,9-13H,5-8H2,1-2H3

InChIKey:

BAUHPLMKUXWNJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5c(F)c4
OpenEye OEToolkits 2.0.7	Cc1cn2cc(cc(c2n1)F)c3ncc4cc(ccc4n3)N5CCN(CC5)C

Name:

2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline

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).