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- ChemComp-RU7: PARA-CYMENE RUTHENIUM CHLORIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: RU7
NameName: para-cymene ruthenium chloride

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Chemical information

Composition
Formula: C10H14Cl2Ru / Number of atoms: 27 / Formula weight: 306.194 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: RU7 / Ideal coordinates details: Corina / Ambiguous flag: Yes
History
Create componentMay 13, 2005
Modify leaving atom flagMar 25, 2013
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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

ACDLabs 12.01Cl[Ru]65432(Cl)C1=C6C5(=C4C3=C12C(C)C)C
CACTVS 3.370CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|4)C|5(=C3|6)C
OpenEye OEToolkits 1.7.6CC(C)C12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)(Cl)Cl

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SMILES CANONICAL

CACTVS 3.370CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|4)C|5(=C3|6)C
OpenEye OEToolkits 1.7.6CC(C)C12=[CH]3[Ru]1456([CH]2=[CH]4C5(=[CH]63)C)(Cl)Cl

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InChI

InChI 1.03InChI=1S/C10H14.2ClH.Ru/c1-8(2)10-6-4-9(3)5-7-10;;;/h4-8H,1-3H3;2*1H;/q;;;+2/p-2

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InChIKey

InChI 1.03UCXDWSTYBSBFFB-UHFFFAOYSA-L

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SYSTEMATIC NAME

OpenEye/Lexichem 1.4dichlororuthenium; 1-methyl-4-[(2R)-propan-2-yl]benzene
ACDLabs 12.01dichloro[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium

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PDB entries

Showing all 5 items

PDB-1t3p:
Half-sandwich arene ruthenium(II)-enzyme complex

PDB-4j8v:
X-ray structure of NCP145 with bound chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)ruthenium(II)

PDB-4j8x:
X-ray structure of NCP145 with bound chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)ruthenium(II)

PDB-5v4g:
Ruthenium(II)(cymene)(chlorido)2-lysozyme adduct with two binding sites

PDB-5v4h:
Ruthenium(II)(cymene)(chlorido)2-lysozyme adduct formed when ruthenium(II)(cymene)(bromido)2 underwent ligand exchange, resulting in one binding site

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