BioLiP

PDB

BioLiP

PDB CCD ID:

81O

Number of entries in BioLiP:

Chemical formula:

C27 H26 F4 N2 O4

InChI:

InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)

InChIKey:

UNUJRJCEJXKUFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(c(cnc3C)C(=O)O)C
CACTVS 3.385	CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C

Name:

5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid

ChEMBL:

CHEMBL1254756

ZINC:

ZINC000064466848

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).