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- ChemComp-3WB: (10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3WB
NameName: (10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium

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Chemical information

Composition
Formula: C40H26N12Ru / Number of atoms: 79 / Formula weight: 775.785 / Formal charge: 0
Others

4x1a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3WB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X1A
History
Create componentNov 25, 2014
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(nccn)cccncc
CACTVS 3.385[Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9
OpenEye OEToolkits 1.9.2Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C

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SMILES CANONICAL

CACTVS 3.385[Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9
OpenEye OEToolkits 1.9.2Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C

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InChI

InChI 1.03InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-12(2)16-15(10-11)23-19-13-5-3-7-21-17(13)18-14(20(19)24-16)6-4-8-22-18;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h3-10H,1-2H3;2*1-6H;

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InChIKey

InChI 1.03WQROJLKAUDYHPI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-4x1a:
Lambda-[Ru(TAP)2(dppz-10,12-Me)]2+ bound to d(TCGGCGCCGA)

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