BioLiP

PDB

BioLiP

PDB CCD ID:

7JU

Number of entries in BioLiP:

Chemical formula:

C14 H8 F2 N2 O2

InChI:

InChI=1S/C14H8F2N2O2/c15-8-3-1-7(2-4-8)9-5-10-12(13(19)11(9)16)17-6-18-14(10)20/h1-6,19H,(H,17,18,20)

InChIKey:

UPRNZWUAFGVMOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1c(F)c(cc2C(=O)NC=Nc12)c3ccc(F)cc3
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc3c(c(c2F)O)N=CNC3=O)F

Name:

7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-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).