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- ChemComp-689: 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.... -

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Basic information

EntryDatabase: PDB chemical components / ID: 689
NameName: 4-[(1S,2S,5S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

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Chemical information

Composition
Formula: C18H24O3 / Number of atoms: 45 / Formula weight: 288.381 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 689
History
Create componentMay 16, 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(C(C=C(C2C3C)C)C)CO
CACTVS 3.341C[CH]1C=C(C)[CH]2[CH](C)[C]1(CO)CO[CH]2c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1C=C(C2C(C1(COC2c3ccc(cc3)O)CO)C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1

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InChIKey

InChI 1.03DTZWKYVREFMAJA-QXWBOSQLSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
OpenEye OEToolkits 1.5.04-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-1zky:
Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-3M and A Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide

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