Chemical Components in the PDB

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MDD : Summary

Code

MDD

One-letter code

X

Molecule name

MALONALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 propanedial
OpenEye OEToolkits 1.5.0 propanedial

Formula

C3 H4 O2

Formal charge

0

Molecular weight

72.063 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2

IUPAC InChI key

WSMYVTOQOOLQHP-UHFFFAOYSA-N
MDD

wwPDB Information

Atom count

9 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned