Chemical Components in the PDB

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9QB : Summary

Code

9QB

One-letter code

X

Molecule name

chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium

Formula

C3 H4 Cl O5 Ru

Formal charge

5

Molecular weight

256.584 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [OH2+][Ru]([OH2+])(Cl)(C#[O+])(C#[O+])C#[O+]
SMILES OpenEye OEToolkits 2.0.6 C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH2+])Cl
Canonical SMILES CACTVS 3.385 [OH2+][Ru]([OH2+])(Cl)(C#[O+])(C#[O+])C#[O+]
Canonical SMILES OpenEye OEToolkits 2.0.6 C(#[O+])[Ru](C#[O+])(C#[O+])([OH2+])([OH2+])Cl

IUPAC InChI

InChI=1S/3CO.ClH.2H2O.Ru/c3*1-2;;;;/h;;;1H;2*1H2;/q3*+1;;;;+3/p-1

IUPAC InChI key

DTTSLSCOLQLXGC-UHFFFAOYSA-M
9QB

wwPDB Information

Atom count

14 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-27

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned