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- ChemComp-RUH: (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl -

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Basic information

EntryDatabase: PDB chemical components / ID: RUH
NameName: (ethane6-5,8,9,10-tetrahydroanthracene)Ru(ii)(ethylene-diamine)Cl

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Chemical information

Composition
Formula: C16H22ClN2Ru / Number of atoms: 42 / Formula weight: 378.882 / Formal charge: 0
Others

5cp6

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CP6
History
Create componentJul 29, 2015
Modify formulaAug 27, 2015
Modify formulaJan 15, 2016
Initial releaseJun 1, 2016
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 12.01[Ru]493215(C=68C1=C2C3=C4C5=6CC=7CC=CCC=7C8)(NCCN9)Cl
CACTVS 3.385NCCN.Cl[Ru].C1C=CCC2=C1CC3=C(C2)C=CC=C3
OpenEye OEToolkits 2.0.4C1C[N][Ru]23456([N]1)(C7=C2C38=C4(C5=C67)CC9=C(C8)CC=CC9)Cl

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SMILES CANONICAL

CACTVS 3.385NCCN.Cl[Ru].C1C=CCC2=C1CC3=C(C2)C=CC=C3
OpenEye OEToolkits 2.0.4C1C[N][Ru]23456([N]1)(C7=C2C38=C4(C5=C67)CC9=C(C8)CC=CC9)Cl

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InChI

InChI 1.03InChI=1S/C14H10.C2H6N2.ClH.Ru/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;3-1-2-4;;/h1-2H,5-6,9-10H2;3-4H,1-2H2;1H;/q;-2;;+3/p-1

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InChIKey

InChI 1.03GYWLGEANONYPCA-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 12.01chloro(ethane-1,2-diylbisazanido-kappaN)[(1,2,3,4,4a,9a-eta)-5,8,9,10-tetrahydroanthracene-1,2,3,4-tetrayl]ruthenium

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PDB entries

Showing all 1 items

PDB-5cp6:
Nucleosome Core Particle with Adducts from the Anticancer Compound, [(eta6-5,8,9,10-tetrahydroanthracene)Ru(ethylenediamine)Cl][PF6]

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