BioLiP

PDB

BioLiP

PDB CCD ID:

0VQ

Number of entries in BioLiP:

Chemical formula:

C25 H26 F6 O3

InChI:

InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+

InChIKey:

GDMSFPQHUTVPQR-XFNPMVETSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC/C(=C\C=C\C(C(F)(F)F)(C(F)(F)F)O)/c1cccc(c1)CCc2ccc(c(c2)CO)CO
CACTVS 3.370	CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
CACTVS 3.370	CCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
ACDLabs 12.01	FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F
OpenEye OEToolkits 1.7.6	CCC(=CC=CC(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)CCc2ccc(c(c2)CO)CO

Name:

(3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol

ChEMBL:

CHEMBL2171447

ZINC:

ZINC000004847300

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).