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- ChemComp-0TN: Delta-Ru(phen)2(dppz) complex -

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Basic information

EntryDatabase: PDB chemical components / ID: 0TN
NameName: Delta-Ru(phen)2(dppz) complex

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Chemical information

Composition
Formula: C42H26N8Ru / Number of atoms: 77 / Formula weight: 743.779 / Formal charge: 0
Others

4e87
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0TN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E87
History
Create componentJun 7, 2012
Initial releaseMar 20, 2013
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 12.01n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13
CACTVS 3.370[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81

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SMILES CANONICAL

CACTVS 3.370[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81

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InChI

InChI 1.03InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-10H;2*1-8H;

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InChIKey

InChI 1.03OYSRBLHMGIHFCB-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-4jd8:
Racemic-[Ru(phen)2(dppz)]2+] bound to synthetic DNA at high resolution

PDB-5jeu:
del-[Ru(phen)2(dppz)]2+ bound to d(TCGGCGCCGA) with Ba2+

PDB-5jev:
del-[Ru(phen)2(dppz]2+ bound to d(TCGGCGCCGA) with Cobalt hexammine

PDB-8pip:
DNA triplex structure with Polypyridyl Ruthenium Complexes

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