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BioLiP

PDB CCD ID: 0VQ
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC/C(=C\C=C\C(C(F)(F)F)(C(F)(F)F)O)/c1cccc(c1)CCc2ccc(c(c2)CO)CO
CACTVS 3.370CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
CACTVS 3.370CCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
ACDLabs 12.01FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F
OpenEye OEToolkits 1.7.6CCC(=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, Peter L 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).

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