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- ChemComp-4A6: [(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium -

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Basic information

EntryDatabase: PDB chemical components / ID: 4A6
NameName: [(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium

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Chemical information

Composition
Formula: C10H14Ru / Number of atoms: 25 / Formula weight: 235.288 / Formal charge: 0
Others

4xuj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4A6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XUJ / Ambiguous flag: Yes
History
Create componentFeb 27, 2015
Modify nameApr 2, 2015
Modify formulaApr 2, 2015
Modify linking typeApr 2, 2015
Initial releaseJan 27, 2016
External linksUniChem / ChemSpider / 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 3.385[Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C
OpenEye OEToolkits 1.7.6CC(=C12=C3[Ru]1456C2=C4C5(=C63)=C)C

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SMILES CANONICAL

CACTVS 3.385[Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C
OpenEye OEToolkits 1.7.6CC(=C12=C3[Ru]1456C2=C4C5(=C63)=C)C

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InChI

InChI 1.03InChI=1S/C10H8.Ru/c1-8(2)10-6-4-9(3)5-7-10;/h3H2,1-2H3;

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InChIKey

InChI 1.03UGCPEEMQJJGXOS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4xuj:
Nucleosome core particle containing adducts from treatment with a thiomorpholine-substituted [(eta-6-p-cymene)Ru(3-hydroxy-2-pyridone)Cl] compound

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