Chemical Components in the PDB

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KDG : Summary

Code

KDG

One-letter code

X

Molecule name

2-KETO-3-DEOXYGLUCONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-deoxy-D-erythro-hex-2-ulosonic acid
OpenEye OEToolkits 1.5.0 (4S,5R)-4,5,6-trihydroxy-2-oxo-hexanoic acid

Formula

C6 H10 O6

Formal charge

0

Molecular weight

178.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)O)CC(O)C(O)CO
SMILES CACTVS 3.341 OC[CH](O)[CH](O)CC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(CO)O)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1

IUPAC InChI key

WPAMZTWLKIDIOP-WVZVXSGGSA-N
KDG

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned