Chemical Components in the PDB

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FU2 : Summary

Code

FU2

One-letter code

X

Molecule name

FURFURAL

Systematic names

ProgramVersionName
ACDLabs 10.04 furan-2-carbaldehyde
OpenEye OEToolkits 1.5.0 furan-2-carbaldehyde

Formula

C5 H4 O2

Formal charge

0

Molecular weight

96.084 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1occc1
SMILES CACTVS 3.341 O=Cc1occc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1)C=O
Canonical SMILES CACTVS 3.341 O=Cc1occc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1)C=O

IUPAC InChI

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

IUPAC InChI key

HYBBIBNJHNGZAN-UHFFFAOYSA-N
FU2

wwPDB Information

Atom count

11 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned