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RKL : Summary

Code

RKL

One-letter code

X

Molecule name

Ru(tap)2(dppz) complex

Systematic names

ProgramVersionName
ACDLabs 12.01 (dipyrido[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(2+)

Formula

C38 H22 N12 Ru

Formal charge

2

Molecular weight

747.732 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13
SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8ccccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru+2]578([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C=CC=C36
Canonical SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8ccccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)nc3c(n2)C4=CC=C[N]5=C4C6=[N]([Ru+2]578([N]9=C1C(=NC=C9)C=CC2=NC=C[N]7=C21)[N]1=C2C(=NC=C1)C=CC1=NC=C[N]8=C12)C=CC=C36

IUPAC InChI

InChI=1S/C18H10N4.2C10H6N4.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*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-10H;2*1-6H;/q;;;+2

IUPAC InChI key

PIKVAZQLFXBUSD-UHFFFAOYSA-N
RKL

wwPDB Information

Atom count

73 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-09

Last modified at

2011-10-14

Status

Released

Obsoleted

Not Assigned