Chemical Components in the PDB

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GLR : Summary

Code

GLR

One-letter code

X

Molecule name

2,3-DIHYDROXY-5-OXO-HEXANEDIOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-2,3-dihydroxy-5-oxohexanedioate (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,3S)-2,3-dihydroxy-5-oxo-hexanedioate

Formula

C6 H6 O7

Formal charge

-2

Molecular weight

190.108 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1

IUPAC InChI key

QUURPCHWPQNNGL-ZAFYKAAXSA-L
GLR

wwPDB Information

Atom count

19 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned