Chemical Components in the PDB

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REI : Summary

Code

REI

One-letter code

X

Molecule name

Tricarbonyl (aqua) (imidazole) rhenium(I)

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.0 1H-imidazol-3-yl-$l^{3}-oxidanyl-tris($l^{3}-oxidanylidynemethyl)rhenium(1+)

Formula

C6 H6 N2 O4 Re

Formal charge

1

Molecular weight

356.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1
SMILES OpenEye OEToolkits 1.7.0 C1=C[N](=CN1)[Re+](C#O)(C#O)(C#O)[OH2]
Canonical SMILES CACTVS 3.370 O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 C1=C[N](=CN1)[Re+](C#O)(C#O)(C#O)[OH2]

IUPAC InChI

InChI=1S/C3H4N2.3CO.H2O.Re/c1-2-5-3-4-1;3*1-2;;/h1-3H,(H,4,5);;;;1H2;/q;;;;;+1

IUPAC InChI key

KPOHHEXTCRHHSE-UHFFFAOYSA-N
REI

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-03

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned