Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MLI : Summary

Code

MLI

One-letter code

X

Molecule name

MALONATE ION

Systematic names

ProgramVersionName
ACDLabs 10.04 propanedioate
OpenEye OEToolkits 1.5.0 propanedioate

Formula

C3 H2 O4

Formal charge

-2

Molecular weight

102.046 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)CC([O-])=O
SMILES CACTVS 3.341 [O-]C(=O)CC([O-])=O
SMILES OpenEye OEToolkits 1.5.0 C(C(=O)[O-])C(=O)[O-]
Canonical SMILES CACTVS 3.341 [O-]C(=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)/p-2

IUPAC InChI key

OFOBLEOULBTSOW-UHFFFAOYSA-L
MLI

wwPDB Information

Atom count

9 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned