|
MDD : Summary
Code
|
MDD
|
One-letter code
|
X
|
Molecule name
|
MALONALDEHYDE
|
Systematic names
|
|
Formula
|
C3 H4 O2
|
Formal charge
|
0
|
Molecular weight
|
72.063 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|