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- ChemComp-LX3: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: LX3
NameName: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol

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Chemical information

Composition
Formula: C28H42O3 / Number of atoms: 73 / Formula weight: 426.631 / Formal charge: 0
Others

6fo7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LX3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FO7
History
Create componentFeb 6, 2018
Initial releaseMay 16, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
OpenEye OEToolkits 2.0.6CCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O

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SMILES CANONICAL

CACTVS 3.385CCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2
OpenEye OEToolkits 2.0.6CCCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O

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InChI

InChI 1.03InChI=1S/C28H42O3/c1-5-6-13-23(15-16-24-19-26(29)20-27(30)21(24)2)25-14-10-12-22(18-25)11-8-7-9-17-28(3,4)31/h10,12,14-16,18,26-27,29-31H,2,5-9,11,13,17,19-20H2,1,3-4H3/b23-15+,24-16-/t26-,27+/m1/s1

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InChIKey

InChI 1.03UWAWDTCFOCGFNY-NTWKYLMFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-6fo7:
Vitamin D nuclear receptor complex 3

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