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

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Basic information

EntryDatabase: PDB chemical components / ID: OBM
NameName: 4-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

4znw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OBM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZNW
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(ccc(cc1)C2=C(C3C(CC2O3)S(Oc4ccc(cc4)Br)(=O)=O)c5ccc(cc5)O)O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O)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)Oc4ccc(Br)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O)O

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InChI

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

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InChIKey

InChI 1.03CUIVJALDVYFMBH-YZUZCNPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits 1.9.2(4-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-4znw:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 4-Bromo-substituted OBHS derivative

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