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- ChemComp-OB8: (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: OB8
NameName: (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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Chemical information

Composition
Formula: C30H27NO5S / Number of atoms: 64 / Formula weight: 513.604 / Formal charge: 0
Others

5bp6
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BP6
History
Create componentMay 28, 2015
Initial releaseJun 1, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01c1c(O)ccc(c1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(N(CC)c5ccc6c(c5)cccc6)=O
CACTVS 3.385CCN(c1ccc2ccccc2c1)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
OpenEye OEToolkits 1.9.2CCN(c1ccc2ccccc2c1)S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O

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SMILES CANONICAL

CACTVS 3.385CCN(c1ccc2ccccc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
OpenEye OEToolkits 1.9.2CCN(c1ccc2ccccc2c1)S(=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/C30H27NO5S/c1-2-31(23-12-7-19-5-3-4-6-22(19)17-23)37(34,35)27-18-26-28(20-8-13-24(32)14-9-20)29(30(27)36-26)21-10-15-25(33)16-11-21/h3-17,26-27,30,32-33H,2,18H2,1H3/t26-,27+,30+/m0/s1

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InChIKey

InChI 1.03NWFALEHEZQFOMU-PVTPYKNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OpenEye OEToolkits 1.9.2(1S,4S,5R)-N-ethyl-2,3-bis(4-hydroxyphenyl)-N-naphthalen-2-yl-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonamide

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PDB entries

Showing all 1 items

PDB-5kcu:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative

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