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- ChemComp-RBN: Benzeneruthenium(II) chloride -

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Basic information

EntryDatabase: PDB chemical components / ID: RBN
NameName: Benzeneruthenium(ii) chloride

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Chemical information

Composition
Formula: C6H6Cl2Ru / Number of atoms: 15 / Formula weight: 250.088 / Formal charge: 0
Others

3w6a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RBN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W6A
History
Create componentFeb 19, 2013
Initial releaseFeb 19, 2014
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)C=1C6=C5C4=C3C=12
CACTVS 3.370Cl[Ru]|1|2|3|4|5(Cl)|C6=C|1C|2=C|3C|4=C|56
OpenEye OEToolkits 1.7.6[CH]12=[CH]3[Ru]1456([CH]2=[CH]4[CH]5=[CH]63)(Cl)Cl

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SMILES CANONICAL

CACTVS 3.370Cl[Ru]|1|2|3|4|5(Cl)|C6=C|1C|2=C|3C|4=C|56
OpenEye OEToolkits 1.7.6[CH]12=[CH]3[Ru]1456([CH]2=[CH]4[CH]5=[CH]63)(Cl)Cl

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InChI

InChI 1.03InChI=1S/C6H6.2ClH.Ru/c1-2-4-6-5-3-1;;;/h1-6H;2*1H;/q;;;+2/p-2

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InChIKey

InChI 1.03NDWWOISDNSYBCH-UHFFFAOYSA-L

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SYSTEMATIC NAME

ACDLabs 12.01(eta~6~-benzene)(dichloro)ruthenium

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PDB entries

Showing all 2 items

PDB-3w6a:
Crystal structure of cross-linked tetragonal hen egg white lysozyme soaked wiht 5mM [Ru(benzene)Cl2]2

PDB-4j7v:
Crystal structure of cross-linked hen egg white lysozyme soaked with 5mM [Ru(benzene)Cl2]2

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