BioLiP

PDB

BioLiP

PDB CCD ID:

MQF

Number of entries in BioLiP:

Chemical formula:

C15 H15 F6 N O3

InChI:

InChI=1S/C15H15F6NO3/c16-14(17,18)7-25-12-9(8-4-2-1-3-5-8)6-10(13(23)24)11(22-12)15(19,20)21/h6,8H,1-5,7H2,(H,23,24)

InChIKey:

VMXXXSZHNFUKFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F)(F)F
OpenEye OEToolkits 2.0.7	c1c(c(nc(c1C(=O)O)C(F)(F)F)OCC(F)(F)F)C2CCCCC2
ACDLabs 12.01	FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)C1CCCCC1

Name:

5-cyclohexyl-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).