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- ChemComp-7EB: 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7EB
NameName: 4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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Chemical information

Composition
Formula: C28H28BrNO6S / Number of atoms: 65 / Formula weight: 586.494 / Formal charge: 0
Others

5tnb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7EB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TNB
History
Create componentOct 14, 2016
Initial releaseFeb 15, 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 12.01c1(O)ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)OCCN(C)C)O4)S(Oc5ccc(Br)cc5)(=O)=O
CACTVS 3.385CN(C)CCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6CN(C)CCOc1ccc(cc1)C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385CN(C)CCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
OpenEye OEToolkits 2.0.6CN(C)CCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C28H28BrNO6S/c1-30(2)15-16-34-22-11-5-19(6-12-22)27-26(18-3-9-21(31)10-4-18)24-17-25(28(27)35-24)37(32,33)36-23-13-7-20(29)8-14-23/h3-14,24-25,28,31H,15-17H2,1-2H3/t24-,25+,28+/m0/s1

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InChIKey

InChI 1.03YNKCCGVYPDHFPQ-BXTSTYNKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5tnb:
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-6-(4-(2-(dimethylamino)ethoxy)phenyl)-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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