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- ChemComp-OB1: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]h... -

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Basic information

EntryDatabase: PDB chemical components / ID: OB1
NameName: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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Chemical information

Composition
Formula: C24H21NO5S / Number of atoms: 52 / Formula weight: 435.492 / Formal charge: 0
Others

4zub
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OB1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZUB
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(O)ccc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(Nc5ccccc5)(=O)=O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Nc4ccccc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)NS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)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)Nc4ccccc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)NS(=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/C24H21NO5S/c26-18-10-6-15(7-11-18)22-20-14-21(31(28,29)25-17-4-2-1-3-5-17)24(30-20)23(22)16-8-12-19(27)13-9-16/h1-13,20-21,24-27H,14H2/t20-,21+,24+/m0/s1

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InChIKey

InChI 1.03HRIRAPQMJVLREA-YZUZCNPQSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5kcc:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Oxabicyclic Heptene Sulfonamide (OBHS-N)

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