BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLD

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl F N4 O2

InChI:

InChI=1S/C21H22ClFN4O2/c1-2-29-19-11-14(22)3-6-18(19)27-20(13-26-9-7-24-8-10-26)25-17-5-4-15(23)12-16(17)21(27)28/h3-6,11-12,24H,2,7-10,13H2,1H3

InChIKey:

IKQWOCVGRWGJLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl
CACTVS 3.385	CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4
ACDLabs 14.52	Clc1ccc(N2C(CN3CCNCC3)=Nc3ccc(F)cc3C2=O)c(OCC)c1

Name:

(3P)-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-one

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).