Chemical Components in the PDB

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LMR : Summary

Code

LMR

One-letter code

X

Molecule name

(2S)-2-hydroxybutanedioic acid

Synonyms

L-Malate

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-hydroxybutanedioic acid
OpenEye OEToolkits 1.5.0 (2S)-2-hydroxybutanedioic acid

Formula

C4 H6 O5

Formal charge

0

Molecular weight

134.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)C(=O)O
SMILES CACTVS 3.341 O[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)O)C(=O)O
Canonical SMILES CACTVS 3.341 O[C@@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H](C(=O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

IUPAC InChI key

BJEPYKJPYRNKOW-REOHCLBHSA-N

Is part of

E69 , RL2 , R99 , 074
LMR

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned