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- ChemComp-REI: Tricarbonyl (aqua) (imidazole) rhenium(I) -

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Basic information

EntryDatabase: PDB chemical components / ID: REI
NameName: Tricarbonyl (aqua) (imidazole) rhenium(I)

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Chemical information

Composition
Formula: C6H6N2O4Re / Number of atoms: 19 / Formula weight: 356.33 / Formal charge: 1
Others

3qe8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QE8 / Ambiguous flag: Yes
History
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 3.370O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1
OpenEye OEToolkits 1.7.0C1=C[N](=CN1)[Re+](C#O)(C#O)(C#O)[OH2]

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SMILES CANONICAL

CACTVS 3.370O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1
OpenEye OEToolkits 1.7.0C1=C[N](=CN1)[Re+](C#O)(C#O)(C#O)[OH2]

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InChI

InChI 1.02InChI=1S/C3H4N2.3CO.H2O.Re/c1-2-5-3-4-1;3*1-2;;/h1-3H,(H,4,5);;;;1H2;/q;;;;;+1

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InChIKey

InChI 1.02KPOHHEXTCRHHSE-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-3qe8:
Crystal Structure Analysis of Lysozyme-bound fac-[Re(CO)3(H2O)(Im)]+

PDB-8qcu:
Lysozyme covalently bound to fac-[Re(CO)3-imidazole] complex, incubated for 38 weeks.

PDB-9ghx:
Lysozyme covalently bound to fac-[Re(CO)3-imidazole] complex, incubated for 112 weeks. Data collection done at mammalian body temperature.

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