Chemical Components in the PDB

pdbe.org/chem
spacer

MLA : Summary

Code

MLA

One-letter code

X

Molecule name

MALONIC ACID

Synonyms

DICARBOXYLIC ACID C3
PROPANEDIOLIC ACID
METHANEDICARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 propanedioic acid
OpenEye OEToolkits 1.5.0 propanedioic acid

Formula

C3 H4 O4

Formal charge

0

Molecular weight

104.061 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

IUPAC InChI key

OFOBLEOULBTSOW-UHFFFAOYSA-N
MLA

wwPDB Information

Atom count

11 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned