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- ChemComp-W12: (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)hep... -

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Basic information

EntryDatabase: PDB chemical components / ID: W12
NameName: (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)heptan-4-yl]phenoxy}propane-1,2-diol

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Chemical information

Composition
Formula: C28H42O5 / Number of atoms: 75 / Formula weight: 458.63 / Formal charge: 0
Others

3w0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W12 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W0H
History
Create componentNov 8, 2012
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / Nikkaji / 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 12.01O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CCC)CCC)CC(O)CO
CACTVS 3.370CCCC(CCC)(c1ccc(OC[CH](O)CO)cc1)c2ccc(OC[CH](O)C(C)(C)C)cc2
OpenEye OEToolkits 1.7.6CCCC(CCC)(c1ccc(cc1)OCC(CO)O)c2ccc(cc2)OCC(C(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.370CCCC(CCC)(c1ccc(OC[C@@H](O)CO)cc1)c2ccc(OC[C@H](O)C(C)(C)C)cc2
OpenEye OEToolkits 1.7.6CCCC(CCC)(c1ccc(cc1)OC[C@H](CO)O)c2ccc(cc2)OC[C@@H](C(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C28H42O5/c1-6-16-28(17-7-2,21-8-12-24(13-9-21)32-19-23(30)18-29)22-10-14-25(15-11-22)33-20-26(31)27(3,4)5/h8-15,23,26,29-31H,6-7,16-20H2,1-5H3/t23-,26-/m0/s1

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InChIKey

InChI 1.03PJASVJJQJUYPCG-OZXSUGGESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3w0h:
Crystal Structure of Rat VDR Ligand Binding Domain in Complex with Novel Nonsecosteroidal Ligands

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