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- ChemComp-5FT: phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FT
NameName: phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

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Chemical information

Composition
Formula: C26H24O6S2 / Number of atoms: 58 / Formula weight: 496.595 / Formal charge: 0
Others

5duh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5FT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DUH
History
Create componentSep 22, 2015
Initial releaseMay 4, 2016
Other modificationJun 27, 2020
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 12.01Cc1cc(ccc1O)C3=C(c2ccc(c(c2)C)O)C4S(C3CC4S(=O)(=O)Oc5ccccc5)=O
CACTVS 3.385Cc1cc(ccc1O)C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(ccc1O)C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccccc4)c5ccc(O)c(C)c5
OpenEye OEToolkits 1.9.2Cc1cc(ccc1O)C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccccc4)c5ccc(c(c5)C)O

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InChI

InChI 1.03InChI=1S/C26H24O6S2/c1-15-12-17(8-10-20(15)27)24-22-14-23(34(30,31)32-19-6-4-3-5-7-19)26(33(22)29)25(24)18-9-11-21(28)16(2)13-18/h3-13,22-23,26-28H,14H2,1-2H3/t22-,23-,26+,33-/m0/s1

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InChIKey

InChI 1.03INLLIOJSOIHTGX-SWLZIIEXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
OpenEye OEToolkits 1.9.2phenyl (1S,4S,5S)-2,3-bis(3-methyl-4-oxidanyl-phenyl)-7-oxidanylidene-7$l^{4}-thiabicyclo[2.2.1]hept-2-ene-5-sulfonate

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PDB entries

Showing all 1 items

PDB-5duh:
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-3 analog phenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide

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