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- ChemComp-OB2: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OB2
NameName: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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Chemical information

Composition
Formula: C25H23NO5S / Number of atoms: 55 / Formula weight: 449.519 / Formal charge: 0
Others

4zuc
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OB2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZUC
History
Create componentMay 18, 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(ccc(c1)O)C2=C(C3C(CC2O3)S(=O)(N(c4ccccc4)C)=O)c5ccc(O)cc5
CACTVS 3.385CN(c1ccccc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2CN(c1ccccc1)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385CN(c1ccccc1)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2CN(c1ccccc1)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C25H23NO5S/c1-26(18-5-3-2-4-6-18)32(29,30)22-15-21-23(16-7-11-19(27)12-8-16)24(25(22)31-21)17-9-13-20(28)14-10-17/h2-14,21-22,25,27-28H,15H2,1H3/t21-,22+,25+/m0/s1

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InChIKey

InChI 1.03HSQGBJYGRBCENH-SGIRGMQISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5kcd:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl Substituted OBHS-N derivative

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