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BioLiP

PDB CCD ID: FT9
Number of entries in BioLiP: 1
Chemical formula: C26 H28 F6 O3
InChI: InChI=1S/C26H28F6O3/c1-3-19(11-12-20-15-22(33)16-23(34)17(20)2)21-10-7-9-18(14-21)8-5-4-6-13-24(35,25(27,28)29)26(30,31)32/h7,9-12,14,22-23,33-35H,2-3,5,8,13,15-16H2,1H3/b19-11+,20-12-/t22-,23+/m1/s1
InChIKey: LEJUFRSKGGKGDS-JRJKOMHBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCC#CCC(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385CCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2
CACTVS 3.385CCC(=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)/c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2
OpenEye OEToolkits 2.0.7CC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCC#CCC(C(F)(F)F)(C(F)(F)F)O
Name:(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-tris(fluoranyl)-6-oxidanyl-6-(trifluoromethyl)hept-3-ynyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
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)(download the PDF file).
  • 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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