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- ChemComp-ME3: RUTHENIUM-PYRIDOCARBAZOLE-3 -

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Basic information

EntryDatabase: PDB chemical components / ID: ME3
NameName: ruthenium-pyridocarbazole-3

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Chemical information

Composition
Formula: C26H18N3O6Ru / Number of atoms: 54 / Formula weight: 569.508 / Formal charge: 0
Others

2bzj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ME3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2BZJ / Ambiguous flag: Yes
History
Create componentAug 18, 2005
Modify descriptorSep 23, 2023
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 3.385CCOC(=O)C1CCCC1.Oc2ccc3n([Ru])c4c5ncccc5c6C(=O)NC(=O)c6c4c3c2.C#[O]
OpenEye OEToolkits 2.0.7CCOC(=O)C12C3[Ru]1456(C3C4C52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)NC2=O)C=CC=[N]61)O)[CH]#O

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)C1CCCC1.Oc2ccc3n([Ru])c4c5ncccc5c6C(=O)NC(=O)c6c4c3c2.C#[O]
OpenEye OEToolkits 2.0.7CCOC(=O)C12C3[Ru]1456(C3C4C52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)NC2=O)C=CC=[N]61)O)[CH]#O

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InChI

InChI 1.06InChI=1S/C17H9N3O3.C8H9O2.CHO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-10-8(9)7-5-3-4-6-7;1-2;/h1-6H,(H3,18,19,20,21,22,23);3-6H,2H2,1H3;1H;/q;;;+1/p-1

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InChIKey

InChI 1.06PFOCZSJQLYFAHF-UHFFFAOYSA-M

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PDB entries

Showing all 1 items

PDB-2bzj:
CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU3

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