Chemical Components in the PDB

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KOJ : Summary

Code

KOJ

One-letter code

X

Molecule name

5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
OpenEye OEToolkits 1.5.0 5-hydroxy-2-(hydroxymethyl)pyran-4-one

Formula

C6 H6 O4

Formal charge

0

Molecular weight

142.109 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=C(OC=C1O)CO
SMILES CACTVS 3.341 OCC1=CC(=O)C(=CO1)O
SMILES OpenEye OEToolkits 1.5.0 C1=C(OC=C(C1=O)O)CO
Canonical SMILES CACTVS 3.341 OCC1=CC(=O)C(=CO1)O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(OC=C(C1=O)O)CO

IUPAC InChI

InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

IUPAC InChI key

BEJNERDRQOWKJM-UHFFFAOYSA-N
KOJ

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned