BioLiP

PDB

BioLiP

PDB CCD ID:

WE2

Number of entries in BioLiP:

Chemical formula:

C14 H14 F5 N O4

InChI:

InChI=1S/C14H14F5NO4/c1-5(2)4-6-7(13(23)24-3)9(11(15)16)20-10(14(17,18)19)8(6)12(21)22/h5,11H,4H2,1-3H3,(H,21,22)

InChIKey:

HWCYWFXTWKPSIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)O)C(=O)OC)C(F)F
OpenEye OEToolkits 2.0.7	CC(C)Cc1c(c(nc(c1C(=O)O)C(F)(F)F)C(F)F)C(=O)OC
CACTVS 3.385	COC(=O)c1c(CC(C)C)c(C(O)=O)c(nc1C(F)F)C(F)(F)F

Name:

6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-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).