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BioLiP

PDB CCD ID: 5CE
Number of entries in BioLiP: 2
Chemical formula: C17 H21 F3 O2
InChI: InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1
InChIKey: XVVWOISMGPCHID-OJXGSEEGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F
CACTVS 3.385C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3C(F)(F)F
OpenEye OEToolkits 1.9.2CC12CCC(CC1CCC2O)c3ccc(cc3C(F)(F)F)O
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3C(F)(F)F)O
ACDLabs 12.01c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O
Name:(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
ChEMBL: CHEMBL1650941
ZINC: ZINC000066103300
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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