BioLiP

PDB

BioLiP

PDB CCD ID:

OU3

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N2 O4

InChI:

InChI=1S/C19H19FN2O4/c1-9(2)6-15-21-13-8-14(23)17(24)18(25)16(13)19(26)22(15)11-4-5-12(20)10(3)7-11/h4-5,7-9,23-25H,6H2,1-3H3

InChIKey:

FZPIZTYHLRGZPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(F)c(C)c3
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1F)N2C(=Nc3cc(c(c(c3C2=O)O)O)O)CC(C)C

Name:

3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one

ChEMBL:

CHEMBL5406059

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).