BioLiP

PDB

BioLiP

PDB CCD ID:

91S

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl F2 N4 O2

InChI:

InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3

InChIKey:

ICXZXYUITXWHGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(cccc4F)O)Cl
CACTVS 3.385	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F

Name:

(S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-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).