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- ChemComp-OB5: (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: OB5
NameName: (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

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Chemical information

Composition
Formula: C27H27NO6S / Number of atoms: 62 / Formula weight: 493.571 / Formal charge: 0
Others

4zwk
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OB5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZWK
History
Create componentMay 21, 2015
Initial releaseJun 1, 2016
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 12.01c5c(ccc(C=1C3CC(C(C=1c2ccc(cc2)O)O3)S(=O)(N(c4ccc(cc4)OC)CC)=O)c5)O
CACTVS 3.385CCN(c1ccc(OC)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2CCN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385CCN(c1ccc(OC)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2CCN(c1ccc(cc1)OC)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/C27H27NO6S/c1-3-28(19-8-14-22(33-2)15-9-19)35(31,32)24-16-23-25(17-4-10-20(29)11-5-17)26(27(24)34-23)18-6-12-21(30)13-7-18/h4-15,23-24,27,29-30H,3,16H2,1-2H3/t23-,24+,27+/m1/s1

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InChIKey

InChI 1.03DGXXRQNAGODTPD-DXBVXKBHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5kcf:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, 4-methoxybenzyl OBHS-N derivative

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