Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MIE : Summary

Code

MIE

One-letter code

X

Molecule name

methylglyoxal

Systematic names

ProgramVersionName
ACDLabs 12.01 2-oxopropanal
OpenEye OEToolkits 2.0.7 2-oxidanylidenepropanal

Formula

C3 H4 O2

Formal charge

0

Molecular weight

72.063 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(C)=O
SMILES CACTVS 3.385 CC(=O)C=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)C=O
Canonical SMILES CACTVS 3.385 CC(=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)C=O

IUPAC InChI

InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

IUPAC InChI key

AIJULSRZWUXGPQ-UHFFFAOYSA-N
MIE

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

2022-03-16

Last modified at

2022-08-19

Status

Released

Obsoleted

Not Assigned