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- ChemComp-VD4: (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VD4
NameName: (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

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Chemical information

Composition
Formula: C27H42O3 / Number of atoms: 72 / Formula weight: 414.621 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: VD4 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 7, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 10.04OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C(=C(\C)CCCC(O)(C)C)\CCC12)C)\C3
CACTVS 3.341CC(CCCC(C)(C)O)=C1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 1.5.0CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C)CCCC(C)(C)O

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SMILES CANONICAL

CACTVS 3.341CC(/CCCC(C)(C)O)=C/1CC[C@H]2C(/CCC[C@]/12C)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3
OpenEye OEToolkits 1.5.0C/C(=C/1\CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O

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InChI

InChI 1.03InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18-/t23-,24+,25+,27+/m0/s1

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InChIKey

InChI 1.03PCPYFQNISYYIPU-DUKKOGHCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3R)-5-[(2E)-2-[(1Z,3aS,7aS)-1-(6-hydroxy-6-methyl-heptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-2o4j:
Crystal Structure of Rat Vitamin D Receptor Ligand Binding Domain Complexed with VitIII 17-20Z and the NR2 Box of DRIP 205

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