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- ChemComp-RIR: [(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III) -

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Basic information

EntryDatabase: PDB chemical components / ID: RIR
NameName: [(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(iii)

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Chemical information

Composition
Formula: C10H15Ir / Number of atoms: 26 / Formula weight: 327.443 / Formal charge: 0
Others

5e1u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RIR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E1U
History
Create componentOct 5, 2015
Modify nameOct 19, 2015
Initial releaseApr 20, 2016
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01[Ir]1234C5(=C1(C2(C3(=C45C)C)C)C)C
CACTVS 3.385CC1=C(C)C(C)([Ir])C(=C1C)C
OpenEye OEToolkits 1.9.2CC12=C3([Ir]145C2(=C4(C53C)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1=C(C)C(C)([Ir])C(=C1C)C
OpenEye OEToolkits 1.9.2CC12=C3([Ir]145C2(=C4(C53C)C)C)C

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InChI

InChI 1.03InChI=1S/C10H15.Ir/c1-6-7(2)9(4)10(5)8(6)3;/h1-5H3;

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InChIKey

InChI 1.03VPSULBJUKFCKKU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium

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PDB entries

Showing all 3 items

PDB-5e1u:
Crystal structure of IrCp*-apo-Fr

PDB-5od5:
Periplasmic binding protein CeuE complexed with a synthetic catalyst

PDB-7eml:
Structure of IrCp* immobilized apo-D38H-rHLFr

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