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- ChemComp-RU8: bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthro... -

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Basic information

EntryDatabase: PDB chemical components / ID: RU8
NameName: bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)

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Chemical information

Composition
Formula: C34H26IN7ORu / Number of atoms: 70 / Formula weight: 776.591 / Formal charge: 2
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: RU8 / Ideal coordinates details: Corina
History
Create componentJul 20, 2010
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 12.01ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccccc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10
CACTVS 3.370[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10cccn|3c%10c89
OpenEye OEToolkits 1.7.0c1c2c3c4c(c1NC(=O)CI)C=CC=[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7)C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=[N]61

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SMILES CANONICAL

CACTVS 3.370[Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10cccn|3c%10c89
OpenEye OEToolkits 1.7.0c1c2c3c4c(c1NC(=O)CI)C=CC=[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7)C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=[N]61

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InChI

InChI 1.03InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-7H,8H2,(H,18,19);2*1-8H;/q;;;+2

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InChIKey

InChI 1.03IMVNBPJSKRZLRT-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-3npl:
Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant

PDB-5jq2:
Crystal structure of the Ru(bpy)2PhenA functionalized P450 BM3 L407C heme domain mutant in complex with N-palmitoylglycine

PDB-5jtd:
Crystal structure of the Ru(bpy)2PhenA functionalized P450 BM3 L407C heme domain mutant in complex with DMSO.

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