Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RTA : Summary

Code

RTA

One-letter code

X

Molecule name

(2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM (II)

Systematic names

ProgramVersionName
ACDLabs 10.04 [(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN][(2R,2'S,2''R,6'S)-2,2':6',2''-terpiperidinato(3-)-kappa~3~N~1~,N~1'~,N~1''~]ruthenium(2+)

Formula

C25 H42 N5 Ru

Formal charge

2

Molecular weight

513.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N14CCCCC1C2N8C(CCC2)C3N(CCCC3)[Ru+2]478N5CCC=CC5C6N7CCCC6
SMILES CACTVS 3.341 C1CCN2[CH](C1)[CH]3CCC[CH]4[CH]5CCCCN5[Ru++]26(N7CCCC[CH]7[CH]8C=CCCN68)N34
SMILES OpenEye OEToolkits 1.5.0 C1CCN2C(C1)C3CCCC4N3[Ru+2]25(N6C4CCCC6)N7CCCCC7C8N5CCC=C8
Canonical SMILES CACTVS 3.341 C1CCN2[C@H](C1)[C@@H]3CCC[C@H]4[C@H]5CCCCN5[Ru++]26(N7CCCC[C@H]7[C@@H]8C=CCCN68)N34
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCN2C(C1)C3CCCC4N3[Ru+2]25(N6C4CCCC6)N7CCCCC7C8N5CCC=C8

IUPAC InChI

InChI=1S/C15H26N3.C10H16N2.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h12-15H,1-11H2;1,5,9-10H,2-4,6-8H2;/q-3;-2;+7/t12-,13?,14?,15?;9?,10-;/m10./s1

IUPAC InChI key

VLDOLZCQXZUBCJ-WKTHGOLZSA-N
RTA

wwPDB Information

Atom count

73 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned