Chemical Components in the PDB

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FUR : Summary

Code

FUR

One-letter code

X

Molecule name

Furazolidone

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazol-2(3H)-one
OpenEye OEToolkits 1.5.0 3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazol-2-one

Formula

C8 H5 N3 O5

Formal charge

0

Molecular weight

223.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2OC=CN2/N=C/c1oc([N+]([O-])=O)cc1
SMILES CACTVS 3.341 [O-][N+](=O)c1oc(cc1)C=NN2C=COC2=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1C=NN2C=COC2=O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 [O-][N+](=O)c1oc(cc1)\C=N\N2C=COC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1C=NN2C=COC2=O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+

IUPAC InChI key

OEJYWOUVKXLNIN-WEVVVXLNSA-N
FUR

wwPDB Information

Atom count

21 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-21

Last modified at

2012-08-08

Status

Released

Obsoleted

Not Assigned