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- ChemComp-OBC: 2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2... -

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Basic information

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

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Chemical information

Composition
Formula: C24H19FO6S / Number of atoms: 51 / Formula weight: 454.467 / Formal charge: 0
Others

4znh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OBC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZNH
History
Create componentMay 7, 2015
Initial releaseMay 4, 2016
Other modificationJun 1, 2020
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(Oc1ccccc1F)C2CC5OC2C(c3ccc(O)cc3)=C5c4ccc(O)cc4
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1ccc(c(c1)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccccc4F)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1ccc(c(c1)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O)F

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InChI

InChI 1.03InChI=1S/C24H19FO6S/c25-18-3-1-2-4-19(18)31-32(28,29)21-13-20-22(14-5-9-16(26)10-6-14)23(24(21)30-20)15-7-11-17(27)12-8-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1

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InChIKey

InChI 1.03XRYOAXYWMLONJO-YZUZCNPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits 1.9.2(2-fluorophenyl) (1S,4S,5R)-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonate

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PDB entries

Showing all 1 items

PDB-4znh:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Fluoro-substituted OBHS derivative

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