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- ChemComp-5CE: (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CE
NameName: (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol

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Chemical information

Composition
Formula: C17H21F3O2 / Number of atoms: 43 / Formula weight: 314.343 / Formal charge: 0
Others

5dig

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DIG
History
Create componentSep 4, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O
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

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3C(F)(F)F)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03XVVWOISMGPCHID-OJXGSEEGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
OpenEye OEToolkits 1.9.2(1S,3aR,5S,7aS)-7a-methyl-5-[4-oxidanyl-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

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PDB entries

Showing all 1 items

PDB-5dig:
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol

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