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- ChemComp-OBB: 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.... -

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Basic information

EntryDatabase: PDB chemical components / ID: OBB
NameName: 3-bromophenyl (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: C24H19BrO6S / Number of atoms: 51 / Formula weight: 515.373 / Formal charge: 0
Others

4znt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OBB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZNT
History
Create componentMay 7, 2015
Initial releaseMay 4, 2016
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 12.01c1(O)ccc(cc1)C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(Br)c4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C24H19BrO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1

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InChIKey

InChI 1.03YUEGTSPCXKRDJQ-YZUZCNPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits 1.9.2(3-bromophenyl) (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-4znt:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Bromo-substituted OBHS derivative

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