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- ChemComp-RUD: [ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadama... -

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Basic information

EntryDatabase: PDB chemical components / ID: RUD
NameName: [ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2

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Chemical information

Composition
Formula: C16H24Cl2N3O2PRu / Number of atoms: 49 / Formula weight: 493.33 / Formal charge: 0
Others

5xf3

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XF3
History
Create componentAug 21, 2015
Modify formulaJan 21, 2016
Modify model coordinates codeOct 4, 2017
Initial releaseOct 11, 2017
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](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)ccc(cc1)CCC(=O)O
CACTVS 3.385Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)CCC(=O)O.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CCC(O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)CCC(=O)O.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl

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InChI

InChI 1.03InChI=1S/C10H12O2.C6H12N3P.2ClH.Ru/c1-8-2-4-9(5-3-8)6-7-10(11)12;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h2-5H,6-7H2,1H3,(H,11,12);1-6H2;2*1H;/q;;;;+1/p-1

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InChIKey

InChI 1.03UZIJOIXYBLAWLW-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 12.013-(4-methylphenyl)propanoic acid - dichloro(1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-yl)ruthenium (1:1)

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PDB entries

Showing all 4 items

PDB-5xf3:
Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (R,R-configuration)

PDB-5xf4:
Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (S,S-configuration)

PDB-5xf5:
Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having a 1,2-diphenylethylenediamine linker (R,S-configuration)

PDB-5xf6:
Nucleosome core particle with an adduct of a binuclear RAPTA (Ru-arene-phosphaadamantane) compound having an ethylenediamine linker

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