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- ChemComp-D5A: trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II) -

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Basic information

EntryDatabase: PDB chemical components / ID: D5A
NameName: trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(ii, ii)

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Chemical information

Composition
Formula: C5H11N2O7Rh2 / Number of atoms: 27 / Formula weight: 416.961 / Formal charge: 0
Others

7qhr

Type: non-polymer / PDB classification: HETAIN / Three letter code: D5A / 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)n1ccnc1.O[Rh](O)O
OpenEye OEToolkits 2.0.7CC1=O[Rh]([Rh](O1)(n2ccnc2)(O)O)(O)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C3H3N2.C2H4O2.5H2O.2Rh/c1-2-5-3-4-1;1-2(3)4;;;;;;;/h1-3H;1H3,(H,3,4);5*1H2;;/q-1;;;;;;;+3;+4/p-6

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InChIKey

InChI 1.06BYUCGAKRVFARFM-UHFFFAOYSA-H

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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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