Chemical Components in the PDB

pdbe.org/chem
spacer

4XX : Summary

Code

4XX

One-letter code

X

Molecule name

4-hydroxy-5-methylfuran-3(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxy-5-methylfuran-3(2H)-one
OpenEye OEToolkits 1.7.6 5-methyl-4-oxidanyl-furan-3-one

Formula

C5 H6 O3

Formal charge

0

Molecular weight

114.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(O)=C(OC1)C
SMILES CACTVS 3.370 CC1=C(O)C(=O)CO1
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)CO1)O
Canonical SMILES CACTVS 3.370 CC1=C(O)C(=O)CO1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)CO1)O

IUPAC InChI

InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3

IUPAC InChI key

DLVYTANECMRFGX-UHFFFAOYSA-N
4XX

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-20

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned