Chemical Components in the PDB

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9SQ : Summary

Code

9SQ

One-letter code

X

Molecule name

dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethaneselenato- 1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)

Systematic names

Not Assigned

Formula

C7 H5 Fe2 N3 O3 Se2

Formal charge

2

Molecular weight

448.743 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1[Fe]([Se]CNC[Se][Fe]1(C#N)C#[O+])(C#N)C#[O+]
SMILES OpenEye OEToolkits 2.0.6 C1NC[Se]2[Fe]3([Se]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]
Canonical SMILES CACTVS 3.385 O=C1[Fe]([Se]CNC[Se][Fe]1(C#N)C#[O+])(C#N)C#[O+]
Canonical SMILES OpenEye OEToolkits 2.0.6 C1NC[Se]2[Fe]3([Se]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+]

IUPAC InChI

InChI=1S/C2H7NSe2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h3-5H,1-2H2;;;;;;;/q;;;;2*+1;;

IUPAC InChI key

PHBGCQLNCRESHS-UHFFFAOYSA-N
9SQ

wwPDB Information

Atom count

22 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-07

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned