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- ChemComp-HRU: (ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(p... -

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Basic information

EntryDatabase: PDB chemical components / ID: HRU
NameName: (ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium

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Chemical information

Composition
Formula: C12H22N2Ru / Number of atoms: 37 / Formula weight: 295.386 / Formal charge: 0
Others

4kgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HRU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KGC
History
Create componentJun 3, 2013
Initial releaseMar 26, 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

ACDLabs 12.01C7[NH2+][Ru]65432(C1C6C5(C4C3C12C(C)C)C)[NH2+]C7
CACTVS 3.370[Ru]|1|2|3|4|5|6(|NCCN|1)|C7C|2C|3(C|4C|5C|67C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)C12C3[Ru]14567(C3C4(C5C62)C)[NH2+]CC[NH2+]7

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SMILES CANONICAL

CACTVS 3.370[Ru]|1|2|3|4|5|6(|NCCN|1)|C7C|2C|3(C|4C|5C|67C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)C12C3[Ru]14567(C3C4(C5C62)C)[NH2+]CC[NH2+]7

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InChI

InChI 1.03InChI=1S/C10H14.C2H8N2.Ru/c1-8(2)10-6-4-9(3)5-7-10;3-1-2-4;/h4-8H,1-3H3;1-4H2;/q;;

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InChIKey

InChI 1.03ONRAUXPVDLKQOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium

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PDB entries

Showing all 1 items

PDB-4kgc:
Nucleosome Core Particle Containing (ETA6-P-CYMENE)-(1, 2-ETHYLENEDIAMINE)-RUTHENIUM

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