BioLiP

PDB

BioLiP

PDB CCD ID:

KVB

Number of entries in BioLiP:

Chemical formula:

C32 H24 F3 N O3

InChI:

InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)

InChIKey:

VXHRQVMQVYQGQG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F
CACTVS 3.385	OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1

Name:

2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid

ChEMBL:

CHEMBL214719

ZINC:

ZINC000014972488

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).