Chemical Components in the PDB

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RKP : Summary

Code

RKP

One-letter code

X

Molecule name

Lambda-Ru(phen)2(dppz) complex

Systematic names

ProgramVersionName
ACDLabs 12.01 (dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]ruthenium

Formula

C42 H26 N8 Ru

Formal charge

0

Molecular weight

743.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13
SMILES CACTVS 3.370 [Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(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
Canonical SMILES CACTVS 3.370 [Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(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

IUPAC InChI

InChI=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;

IUPAC InChI key

OYSRBLHMGIHFCB-UHFFFAOYSA-N
RKP

wwPDB Information

Atom count

77 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-18

Last modified at

2013-04-17

Status

Released

Obsoleted

Not Assigned