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- ChemComp-E3D: dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium -

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Basic information

EntryDatabase: PDB chemical components / ID: E3D
NameName: dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium
Synonyms: dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II)

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Chemical information

Composition
Formula: C9H10Cl2N2Ru / Number of atoms: 24 / Formula weight: 318.165 / Formal charge: 1
Others

6bo1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BO1
History
Create componentNov 29, 2017
Modify synonymsMar 19, 2018
Initial releaseMay 16, 2018
Modify synonymsMar 13, 2021
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

ACDLabs 12.01c1([Ru](Cl)Cl)n(C)c2c([n+]1C)cccc2
CACTVS 3.385Cn1c2ccccc2[n+](C)c1[Ru](Cl)Cl
OpenEye OEToolkits 2.0.6Cn1c2ccccc2[n+](c1[Ru](Cl)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cn1c2ccccc2[n+](C)c1[Ru](Cl)Cl
OpenEye OEToolkits 2.0.6Cn1c2ccccc2[n+](c1[Ru](Cl)Cl)C

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InChI

InChI 1.03InChI=1S/C9H10N2.2ClH.Ru/c1-10-7-11(2)9-6-4-3-5-8(9)10;;;/h3-6H,1-2H3;2*1H;/q+1;;;+2/p-2

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InChIKey

InChI 1.03AATWLMBEQHDZRT-UHFFFAOYSA-L

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SYSTEMATIC NAME

ACDLabs 12.01dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium
OpenEye OEToolkits 2.0.6bis(chloranyl)-(1,3-dimethylbenzimidazol-3-ium-2-yl)ruthenium

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PDB entries

Showing all 2 items

PDB-6bo1:
Mono-adduct formed after 3 days in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL

PDB-6bo2:
Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL

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