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- ChemComp-KSB: lambda-[Ru(tap2-dppz-CN)]2+ -

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Basic information

EntryDatabase: PDB chemical components / ID: KSB
NameName: lambda-[Ru(tap2-dppz-cn)]2+ / Synonyms: Cyano-derivative of Ruthenium-dipyridophenazine

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Chemical information

Composition
Formula: C39H21N13Ru / Number of atoms: 74 / Formula weight: 772.741 / Formal charge: 6
Others

5ls8

Type: D-beta-peptide, C-gamma linking / PDB classification: HETAIN / Three letter code: KSB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LS8
History
Create componentAug 23, 2016
Modify nameNov 24, 2016
Initial releaseJan 17, 2018
Obsolete componentAug 13, 2019
Other modificationDec 21, 2023
Modify nameJan 3, 2024
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

CACTVS 3.385N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1
OpenEye OEToolkits 2.0.5c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N

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SMILES CANONICAL

CACTVS 3.385N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1
OpenEye OEToolkits 2.0.5c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N

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InChI

InChI 1.03InChI=1S/C19H9N5.2C10H6N4.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-9H;2*1-6H;/q;;;+6

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InChIKey

InChI 1.03HNFPSJMHTKCUIN-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5ls8:
Light-activated ruthenium complex bound to a DNA quadruplex

PDB-5nbe:
[Ru(TAP)2(dppz-11-CN)]2+ bound to d(TCGGCGCCGA)2

PDB-8rer:
Major groove intercalation with Polypyridyl Ruthenium complex

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