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- ChemComp-RUI: Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanth... -

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Basic information

EntryDatabase: PDB chemical components / ID: RUI
NameName: Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium

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Chemical information

Composition
Formula: C18H7N2O2Ru / Number of atoms: 30 / Formula weight: 384.33 / Formal charge: 0
Others

3we8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RUI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WE8
History
Create componentJul 23, 2013
Modify formulaAug 1, 2013
Modify nameMay 7, 2014
Initial releaseMay 21, 2014
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[Ru]|1|2|3|45(|[C-]#[O+])(|C6C|1=C|2C|3=C|46)|n7cccc8ccc9c(=O)[nH]cc5c9c78
OpenEye OEToolkits 1.7.6c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)(C9=C5[C]6C7=C89)C#O

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SMILES CANONICAL

CACTVS 3.385[Ru]|1|2|3|45(|[C-]#[O+])(|C6C|1=C|2C|3=C|46)|n7cccc8ccc9c(=O)[nH]cc5c9c78
OpenEye OEToolkits 1.7.6c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)(C9=C5[C]6C7=C89)C#O

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InChI

InChI 1.03InChI=1S/C12H7N2O.C5H.CO.Ru/c15-12-10-4-3-8-2-1-6-13-11(8)9(10)5-7-14-12;1-2-4-5-3-1;1-2;/h1-4,6-7H,(H,14,15);1H;;

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InChIKey

InChI 1.03KWEXAKARNWEITR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3we8:
Pim-1 kinase in complex with Ruthenium-based inhibitor

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