Chemical Components in the PDB

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FUX : Summary

Code

FUX

One-letter code

X

Molecule name

5-HYDROXYMETHYL-FURFURAL

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(hydroxymethyl)furan-2-carbaldehyde
OpenEye OEToolkits 1.5.0 5-(hydroxymethyl)furan-2-carbaldehyde

Formula

C6 H6 O3

Formal charge

0

Molecular weight

126.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc1oc(cc1)CO
SMILES CACTVS 3.341 OCc1oc(C=O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1CO)C=O
Canonical SMILES CACTVS 3.341 OCc1oc(C=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1CO)C=O

IUPAC InChI

InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

IUPAC InChI key

NOEGNKMFWQHSLB-UHFFFAOYSA-N
FUX

wwPDB Information

Atom count

15 (9 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