Chemical Components in the PDB

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DXX : Summary

Code

DXX

One-letter code

X

Molecule name

METHYLMALONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 methylpropanedioic acid
OpenEye OEToolkits 1.5.0 2-methylpropanedioic acid

Formula

C4 H6 O4

Formal charge

0

Molecular weight

118.088 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

IUPAC InChI key

ZIYVHBGGAOATLY-UHFFFAOYSA-N
DXX

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned