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- ChemComp-ODE: DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1... -

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Basic information

EntryDatabase: PDB chemical components / ID: ODE
NameName: diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

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Chemical information

Composition
Formula: C24H24O7 / Number of atoms: 55 / Formula weight: 424.443 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ODE / Ideal coordinates details: Corina
History
Create componentJul 11, 2007
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 10.04O=C(OCC)C4C(C(=O)OCC)C3OC4C(c1ccc(O)cc1)=C3c2ccc(O)cc2
CACTVS 3.341CCOC(=O)[CH]1[CH]2O[CH]([CH]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.5.0CCOC(=O)C1C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H]1[C@H]([C@H]2C(=C([C@@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC

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InChI

InChI 1.03InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+

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InChIKey

InChI 1.03NHKDFDHHMHBFLG-COPRSSIGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
OpenEye OEToolkits 1.5.0diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

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PDB entries

Showing all 1 items

PDB-2qh6:
Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic diarylethylene Compound

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