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- ChemComp-ZYD: (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octah... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYD
NameName: (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

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Chemical information

Composition
Formula: C27H44O3 / Number of atoms: 74 / Formula weight: 416.636 / Formal charge: 0
Others

3p8x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZYD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P8X
History
Create componentOct 27, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01OC3C(=C)\C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
CACTVS 3.370CC(C)(O)CCCCCC[C]12CCC[CH]1C(CCC2)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.7.0CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC(C3=C)O)O)CCC2)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.7.0CC(C)(CCCCCC[C@@]12CCC[C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC2)O

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InChI

InChI 1.03InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1

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InChIKey

InChI 1.03FJGYNKGWOKETAA-AXVRRUDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)
OpenEye OEToolkits 1.7.0(1R,3S,5Z)-5-[(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyl-octyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3p8x:
Synthesis, Structure, and Biological Activity of des-Side Chain Analogues of 1alpha,25-Dihydroxyvitamin D3 with Substituents at C-18

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