BioLiP

PDB

BioLiP

PDB CCD ID:

KR7

Number of entries in BioLiP:

Chemical formula:

C21 H15 Cl F3 N O2

InChI:

InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)

InChIKey:

LTSUMTMGJHPGFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(c2cc(C(F)(F)F)nc(c1cccc(c1)Cl)c2)c3ccc(cc3)CC(=O)O
CACTVS 3.385	OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O

Name:

(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid

ChEMBL:

CHEMBL4541964

DrugBank:

DB14790

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).