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- ChemComp-DS2: {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: DS2
NameName: {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid

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Chemical information

Composition
Formula: C27H38O5 / Number of atoms: 70 / Formula weight: 442.588 / Formal charge: 0
Others

3az1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DS2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AZ1
History
Create componentJun 7, 2011
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O=C(O)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC
CACTVS 3.370CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(O)=O)c(C)c2
OpenEye OEToolkits 1.7.2CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C27H38O5/c1-8-27(9-2,21-11-13-23(19(4)15-21)32-17-25(29)30)20-10-12-22(18(3)14-20)31-16-24(28)26(5,6)7/h10-15,24,28H,8-9,16-17H2,1-7H3,(H,29,30)/t24-/m0/s1

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InChIKey

InChI 1.03PMGXXWMCGADHQY-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
OpenEye OEToolkits 1.7.22-[4-[3-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3az1:
Crystal Structure Analysis of Vitamin D receptor

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