BioLiP

PDB

BioLiP

PDB CCD ID:

7JJ

Number of entries in BioLiP:

Chemical formula:

C14 H8 Cl F N2 O2

InChI:

InChI=1S/C14H8ClFN2O2/c15-12-9(7-1-3-8(16)4-2-7)5-10(19)13-11(12)14(20)18-6-17-13/h1-6,19H,(H,17,18,20)

InChIKey:

ZRBUMFCLSOEMBA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F
CACTVS 3.385	Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3

Name:

5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
5-chloro-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).