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- ChemComp-6WP: naphthalen-1-yl (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WP
NameName: naphthalen-1-yl (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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Chemical information

Composition
Formula: C28H22O6S / Number of atoms: 57 / Formula weight: 486.536 / Formal charge: 0
Others

5krj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KRJ
History
Create componentJul 11, 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

CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc5ccccc45)c6ccc(O)cc6
OpenEye OEToolkits 2.0.5c1ccc2c(c1)cccc2OS(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)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)Oc4cccc5ccccc45)c6ccc(O)cc6
OpenEye OEToolkits 2.0.5c1ccc2c(c1)cccc2OS(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O

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InChI

InChI 1.03InChI=1S/C28H22O6S/c29-20-12-8-18(9-13-20)26-24-16-25(28(33-24)27(26)19-10-14-21(30)15-11-19)35(31,32)34-23-7-3-5-17-4-1-2-6-22(17)23/h1-15,24-25,28-30H,16H2/t24-,25+,28+/m0/s1

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InChIKey

InChI 1.03OSZKYDDIASBEKJ-BXTSTYNKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5naphthalen-1-yl (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-5krj:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an a-naphthyl Substituted OBHS derivative

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