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- ChemComp-5FY: 4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7... -

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Basic information

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

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Chemical information

Composition
Formula: C26H24O7S2 / Number of atoms: 59 / Formula weight: 512.595 / Formal charge: 0
Others

5due

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5FY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DUE
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(O)ccc1C3=C(c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(O)cc5)=O
CACTVS 3.385Cc1cc(O)ccc1C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O

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InChI

InChI 1.03InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22-,23-,26+,34-/m0/s1

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InChIKey

InChI 1.03OPCKKNFHHLJWEA-OWYAIFFKSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
OpenEye OEToolkits 1.9.2(4-hydroxyphenyl) (1S,4S,5S)-2,3-bis(2-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-5due:
Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a para-Hydroxyl-substituted, Sulfoxide-bridged Oxabicyclic Heptene Sulfonate (SOBHS)-2 Analog 4-hydroxyphenyl (1S,2S,4S,5S,6R,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]heptane-2-sulfonate 7-oxide

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