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- ChemComp-459: 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.... -

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Basic information

EntryDatabase: PDB chemical components / ID: 459
NameName: 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

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Chemical information

Composition
Formula: C17H24O3 / Number of atoms: 44 / Formula weight: 276.371 / Formal charge: 0
Others

2fai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 459 / Model coordinates PDB-ID: 2FAI
History
Create componentDec 15, 2005
Modify descriptorJun 4, 2011
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 10.04Oc1ccc(cc1)C2OCC3(CCC(C2C3C)C)CO
CACTVS 3.341C[CH]1CC[C]2(CO)CO[CH]([CH]1[CH]2C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1CCC2(COC(C1C2C)c3ccc(cc3)O)CO

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CC[C@]2(CO)CO[C@@H]([C@H]1[C@H]2C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1CC[C@@]2(CO[C@@H]([C@H]1[C@H]2C)c3ccc(cc3)O)CO

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InChI

InChI 1.03InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1

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InChIKey

InChI 1.03YMSZEVAWRFDVQX-GHVWTTSJSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-2-yl]phenol
OpenEye OEToolkits 1.5.04-[(1R,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-2fai:
Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide

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