Chemical Components in the PDB

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8EX : Summary

Code

8EX

One-letter code

X

Molecule name

2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose

Synonyms

[(2R,3R,4R,5R,6R)-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
N-acetyl-4-sulfo-6-sulfo-beta-D-galactopyranose
2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactose
2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactose
2-acetamido-2-deoxy-4,6-di-O-sulfo-galactose

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-4,6-bis(oxidanyl)-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate

Formula

C8 H15 N O12 S2

Formal charge

0

Molecular weight

381.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=O)(=O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8-/m1/s1

IUPAC InChI key

KWDXXNWKTRGMDM-UIAUGNHASA-N
8EX

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

Yes

Standard parent

NGA

Defined at

2017-06-22

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned