Chemical Components in the PDB

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ZJK : Summary

Code

ZJK

One-letter code

X

Molecule name

1-oxidanyl-6,8,9,11-tetraphenyl-2,4-dioxa-6,8,9,11-tetraza-1$l^{5},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-oxidanyl-6,8,9,11-tetraphenyl-2,4-dioxa-6,8,9,11-tetraza-1$l^{5},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane

Formula

C27 H27 N4 O3 Ru2

Formal charge

0

Molecular weight

657.668 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[Ru]12OCO[Ru](N(CN1c3ccccc3)c4ccccc4)N(CN2c5ccccc5)c6ccccc6
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CN([Ru]34([Ru]2(N(CN3c5ccccc5)c6ccccc6)OCO4)O)c7ccccc7
Canonical SMILES CACTVS 3.385 O[Ru]12OCO[Ru](N(CN1c3ccccc3)c4ccccc4)N(CN2c5ccccc5)c6ccccc6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CN([Ru]34([Ru]2(N(CN3c5ccccc5)c6ccccc6)OCO4)O)c7ccccc7

IUPAC InChI

InChI=1S/2C13H12N2.CH2O2.H2O.2Ru/c2*1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1-3;;;/h2*1-10H,11H2;1H2;1H2;;/q3*-2;;+3;+4/p-1

IUPAC InChI key

CVAAOOFKUNUXPY-UHFFFAOYSA-M
ZJK

wwPDB Information

Atom count

63 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-27

Last modified at

2023-09-08

Status

Released

Obsoleted

Not Assigned