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- ChemComp-7FO: 4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FO
NameName: 4-iodophenyl (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: C24H19IO6S / Number of atoms: 51 / Formula weight: 562.374 / Formal charge: 0
Others

5tmv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TMV
History
Create componentOct 18, 2016
Other modificationOct 21, 2016
Initial releaseJan 18, 2017
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 12.01C2(=C(c1ccc(O)cc1)C3C(CC2O3)S(Oc4ccc(I)cc4)(=O)=O)c5ccc(cc5)O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)I)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(I)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)I)c5ccc(cc5)O)O

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InChI

InChI 1.03InChI=1S/C24H19IO6S/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 1.03FWEJGVBPHYGBQX-YZUZCNPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
OpenEye OEToolkits 2.0.6(4-iodophenyl) (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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PDB entries

Showing all 1 items

PDB-5tmv:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS analog, 4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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