BioLiP

PDB

BioLiP

PDB CCD ID:

JKN

Number of entries in BioLiP:

Chemical formula:

C17 H14 F2 N2 O2

InChI:

InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)

InChIKey:

FHBYLOWAINBPRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N2)O
CACTVS 3.385	CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2

Name:

6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one

ChEMBL:

CHEMBL4437173

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).