Chemical Components in the PDB

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GAE : Summary

Code

GAE

One-letter code

X

Molecule name

D-galactaric acid

Systematic names

ProgramVersionName
ACDLabs 10.04 D-galactaric acid
OpenEye OEToolkits 1.5.0 (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

Formula

C6 H10 O8

Formal charge

0

Molecular weight

210.139 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)/t1-,2+,3+,4-

IUPAC InChI key

DSLZVSRJTYRBFB-DUHBMQHGSA-N
GAE

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned