BioLiP

PDB

BioLiP

PDB CCD ID:

WOB

Number of entries in BioLiP:

Chemical formula:

C15 H8 Cl F6 N O3

InChI:

InChI=1S/C15H8ClF6NO3/c16-8-3-1-7(2-4-8)9-5-10(13(24)25)11(15(20,21)22)23-12(9)26-6-14(17,18)19/h1-5H,6H2,(H,24,25)

InChIKey:

PHKSVXOVRCUPPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O)Cl
ACDLabs 12.01	FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)c1ccc(Cl)cc1
CACTVS 3.385	OC(=O)c1cc(c(OCC(F)(F)F)nc1C(F)(F)F)c2ccc(Cl)cc2

Name:

5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid

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).