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- ChemComp-T08: (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: T08
NameName: (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol

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Chemical information

Composition
Formula: C26H38O5 / Number of atoms: 69 / Formula weight: 430.577 / Formal charge: 0
Others

3w0j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T08 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W0J
History
Create componentMay 24, 2013
Initial releaseOct 9, 2013
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 12.01O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(C)C)CC(O)CO
CACTVS 3.370Cc1cc(ccc1OC[CH](O)CO)C(C)(C)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OCC(CO)O)C(C)(C)c2ccc(c(c2)C)OCC(C(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.370Cc1cc(ccc1OC[C@@H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC[C@H](CO)O)C(C)(C)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C26H38O5/c1-17-12-19(8-10-22(17)30-15-21(28)14-27)26(6,7)20-9-11-23(18(2)13-20)31-16-24(29)25(3,4)5/h8-13,21,24,27-29H,14-16H2,1-7H3/t21-,24-/m0/s1

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InChIKey

InChI 1.03QOQDEYISGNGHKZ-URXFXBBRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
OpenEye OEToolkits 1.7.6(2S)-3-[4-[2-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]propan-2-yl]-2-methyl-phenoxy]propane-1,2-diol

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PDB entries

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PDB-3w0j:
Crystal Structure of Rat VDR Ligand Binding Domain in Complex with Novel Nonsecosteroidal Ligands

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