Chemical Components in the PDB

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GKR : Summary

Code

GKR

One-letter code

X

Molecule name

D-GLUCARATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate

Formula

C6 H8 O8

Formal charge

-2

Molecular weight

208.123 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1

IUPAC InChI key

DSLZVSRJTYRBFB-LLEIAEIESA-L
GKR

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned