BioLiP

PDB

BioLiP

PDB CCD ID:

6ZQ

Number of entries in BioLiP:

Chemical formula:

C26 H26 Cl F N4 O

InChI:

InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3

InChIKey:

GGOPIKDXRWZLMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)Cc1cccc(CCC2=Nc3ccc(F)cc3C(=O)N2c4ccccc4Cl)n1
ACDLabs 12.01	Clc1ccccc1N3C(=O)c2cc(F)ccc2N=C3CCc4nc(ccc4)CN(CC)CC
OpenEye OEToolkits 2.0.5	CCN(CC)Cc1cccc(n1)CCC2=Nc3ccc(cc3C(=O)N2c4ccccc4Cl)F

Name:

3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one

ZINC:

ZINC000147689143

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).