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- ChemComp-AG1: RUTHENIUM PYRIDOCARBAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: AG1
NameName: ruthenium pyridocarbazole

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Chemical information

Composition
Formula: C27H17FN4O7Ru / Number of atoms: 57 / Formula weight: 629.515 / Formal charge: 2
Others

2jld

Type: non-polymer / Three letter code: AG1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JLD
History
Create componentSep 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F)c[n+]67)C
CACTVS 3.341C[CH](NC(=O)C1(C=CC=C1)[Ru]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]

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SMILES CANONICAL

CACTVS 3.341C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]

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InChI

InChI 1.03InChI=1S/C17H8FN3O3.C9H10NO3.CO.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-6(9(12)13)10-8(11)7-4-2-3-5-7;1-2;/h1-5H,(H3,19,20,21,22,23,24);2-6H,1H3,(H,10,11)(H,12,13);;/q;;+1;+2/p-1/t;6-;;/m.0../s1

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InChIKey

InChI 1.03JXIQPKSJUQUSLH-GXYYWVIJSA-M

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SYSTEMATIC NAME

ACDLabs 10.04carbonyl(1-{[(1S)-1-carboxyethyl]carbamoyl}cyclopenta-2,4-dien-1-yl)(3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')ruthenium(2+)

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PDB entries

Showing all 1 items

PDB-2jld:
Extremely Tight Binding of Ruthenium Complex to Glycogen Synthase Kinase 3

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