Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HKV : Summary

Code

HKV

One-letter code

X

Molecule name

4,5-DIOXOPENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5-dioxopentanoic acid
OpenEye OEToolkits 1.5.0 4,5-dioxopentanoic acid

Formula

C5 H6 O4

Formal charge

0

Molecular weight

130.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(=O)CCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCC(=O)C=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)C(=O)C=O
Canonical SMILES CACTVS 3.341 OC(=O)CCC(=O)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)C(=O)C=O

IUPAC InChI

InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)

IUPAC InChI key

YHUFRVYVNKGICT-UHFFFAOYSA-N
HKV

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

2006-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned