BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJD

Number of entries in BioLiP:

Chemical formula:

C24 H17 Cl F3 N O4

InChI:

InChI=1S/C24H17ClF3NO4/c1-13-22(23(30)18-11-19(25)21(31-2)12-20(18)29-13)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-24(26,27)28/h3-12H,1-2H3,(H,29,30)

InChIKey:

WZDNKHCQIZRDKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2NC(=C(C(=O)c2cc1Cl)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)C
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)c2cc(c(cc2N1)OC)Cl)c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F

Name:

6-chloranyl-7-methoxy-2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-1~{H}-quinolin-4-one

ChEMBL:

CHEMBL2431810

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).