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- ChemComp-CJI: cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II) -

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Basic information

EntryDatabase: PDB chemical components / ID: CJI
NameName: cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(ii, ii)

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Chemical information

Composition
Formula: C5H10N2O6Rh2 / Number of atoms: 25 / Formula weight: 399.954 / Formal charge: 0
Others

7qhr

Type: non-polymer / PDB classification: HETAIN / Three letter code: CJI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QHR
History
Create componentDec 14, 2021
Modify coordinatesMar 29, 2022
Initial releaseJun 8, 2022
Modify descriptorAug 22, 2022
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 3.385CC(=O)O[Rh](O)O.O[Rh](O)n1ccnc1
OpenEye OEToolkits 2.0.7CC1=O[Rh]([Rh](O1)(O)O)(n2ccnc2)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)O[Rh](O)O.O[Rh](O)n1ccnc1
OpenEye OEToolkits 2.0.7CC1=O[Rh]([Rh](O1)(O)O)(n2ccnc2)(O)O

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InChI

InChI 1.06InChI=1S/C3H3N2.C2H4O2.4H2O.2Rh/c1-2-5-3-4-1;1-2(3)4;;;;;;/h1-3H;1H3,(H,3,4);4*1H2;;/q-1;;;;;;2*+3/p-5

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InChIKey

InChI 1.06BEADRPPWUGELIN-UHFFFAOYSA-I

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PDB entries

Showing all 1 items

PDB-7qhr:
Unexpected imidazole coordination to dirhodium tetraacetate complex in a protein environment: insights from X-ray crystallography and quantum chemistry

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