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- ChemComp-11R: RUTHENIUM WIRE, 11 CARBON LINKER -

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Basic information

EntryDatabase: PDB chemical components / ID: 11R
NameName: ruthenium wire, 11 carbon linker
Synonyms: BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM

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Chemical information

Composition
Formula: C51H75N7ORu / Number of atoms: 135 / Formula weight: 903.257 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11R / Ideal coordinates details: Corina / Ambiguous flag: Yes
History
Modify synonymsMar 13, 2021
Modify descriptorMay 21, 2021
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 12.01CN(C)c1cccc(c1)OCCCCCCCCCCCC1=CCN2C3=C4C(C=CC31)=CC=CN4[Ru]212(N3CCCCC3C3CCCCN31)N1CCC=CC1C1CCCCN12
CACTVS 3.385CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5N(C=CC=C5C=C[CH]24)[Ru]367(N8CCCC[CH]8[CH]9CCCCN69)N%10CCCC[CH]%10[CH]%11C=CCCN7%11)c1
OpenEye OEToolkits 2.0.7CN(C)c1cccc(c1)OCCCCCCCCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cccc(OCCCCCCCCCCCC2=CCN3C4=C5N(C=CC=C5C=C[C@@H]24)[Ru]367(N8CCCC[C@H]8[C@@H]9CCCCN69)N%10CCCC[C@H]%10[C@@H]%11C=CCCN7%11)c1
OpenEye OEToolkits 2.0.7CN(C)c1cccc(c1)OCCCCCCCCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]367(N8CCCCC8C9N6CCCC9)N1CCCCC1C1N7CCC=C1)C=CC24

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InChI

InChI 1.03InChI=1S/C31H41N3O.C10H18N2.C10H16N2.Ru/c1-34(2)27-16-12-17-28(24-27)35-23-11-9-7-5-3-4-6-8-10-14-25-20-22-33-31-29(25)19-18-26-15-13-21-32-30(26)31;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h12-13,15-21,24,29H,3-11,14,22-23H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t;;9?,10-;/m..0./s1

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InChIKey

InChI 1.03SFKGVLGUYUYVDK-LBBQGTRISA-N

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PDB entries

Showing all 1 items

PDB-2cg1:
AGAO in complex with wc11b (Ru-wire inhibitor, 11-carbon linker, data set b)

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