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- ChemComp-7EC: 4-bromophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1... -

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Basic information

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

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Chemical information

Composition
Formula: C31H32BrNO6S / Number of atoms: 72 / Formula weight: 626.558 / Formal charge: 0
Others

5tn9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7EC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TN9
History
Create componentOct 14, 2016
Other modificationOct 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)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5C(CC4O5)S(=O)(Oc6ccc(cc6)Br)=O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(OCCN6CCCCC6)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)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(OCCN6CCCCC6)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCN6CCCCC6)O

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InChI

InChI 1.03InChI=1S/C31H32BrNO6S/c32-23-8-14-26(15-9-23)39-40(35,36)28-20-27-29(21-4-10-24(34)11-5-21)30(31(28)38-27)22-6-12-25(13-7-22)37-19-18-33-16-2-1-3-17-33/h4-15,27-28,31,34H,1-3,16-20H2/t27-,28+,31+/m0/s1

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InChIKey

InChI 1.03HDHZSSXXZAIHCP-WTNLLYQRSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5tn9:
Crystal Structure of the ER-alpha Ligand-binding Domain (L372S,L536S) in Complex with the OBHS-BSC, 4-bromophenyl (1R,2R,4S)-5-(4-hydroxyphenyl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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