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- ChemComp-9QB: chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium -

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Basic information

EntryDatabase: PDB chemical components / ID: 9QB
NameName: chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium

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Chemical information

Composition
Formula: C3H4ClO5Ru / Number of atoms: 14 / Formula weight: 256.584 / Formal charge: 5
Others

5ob7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9QB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OB7
History
Create componentJun 27, 2017
Initial releaseJul 26, 2017
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[OH2+][Ru]([OH2+])(Cl)(C#[O+])(C#[O+])C#[O+]
OpenEye OEToolkits 2.0.6C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH2+])Cl

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SMILES CANONICAL

CACTVS 3.385[OH2+][Ru]([OH2+])(Cl)(C#[O+])(C#[O+])C#[O+]
OpenEye OEToolkits 2.0.6C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH2+])Cl

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InChI

InChI 1.03InChI=1S/3CO.ClH.2H2O.Ru/c3*1-2;;;;/h;;;1H;2*1H2;/q3*+1;;;;+3/p-1

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InChIKey

InChI 1.03DTTSLSCOLQLXGC-UHFFFAOYSA-M

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium

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PDB entries

Showing all 2 items

PDB-5ob7:
X-ray structure of the adduct formed upon reaction of lysozyme with the compound fac-[RuII(CO)3Cl2(N3-IM), IM=imidazole (crystal 2)

PDB-5ob8:
X-ray structure of the adduct formed upon reaction of lysozyme with the compound fac-[RuII(CO)3Cl2(N3-MIM), MIM=methyl-imidazole (crystals grown using NaCl)

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