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- ChemComp-T3O: 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: T3O
NameName: 4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

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Chemical information

Composition
Formula: C17H22O2 / Number of atoms: 41 / Formula weight: 258.355 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: T3O
History
Create componentMar 24, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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)C3OC(C2CC=C(C3C2)C)(C)C
CACTVS 3.341CC1=CC[CH]2C[CH]1[CH](OC2(C)C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1=CCC2CC1C(OC2(C)C)c3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.341CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

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InChIKey

InChI 1.03BBZPJHFECDCNGT-BPUTZDHNSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
OpenEye OEToolkits 1.5.04-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-2g44:
Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide

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