Chemical Components in the PDB

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5LS : Summary

Code

5LS

One-letter code

X

Molecule name

2,4-di-O-sulfo-alpha-D-glucopyranose

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 [(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,6-bis(oxidanyl)-5-sulfooxy-oxan-3-yl] hydrogen sulfate

Formula

C6 H12 O12 S2

Formal charge

0

Molecular weight

340.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.4 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O)[C@H](O[S](O)(=O)=O)[C@@H](O)[C@@H]1O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C6H12O12S2/c7-1-2-4(17-19(10,11)12)3(8)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-,6+/m1/s1

IUPAC InChI key

JGSBCXNEVHAJNT-RXRWUWDJSA-N
5LS

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2015-10-20

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned