Chemical Components in the PDB

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SGN : Summary

Code

SGN

One-letter code

X

Molecule name

2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose

Synonyms

N,O6-DISULFO-GLUCOSAMINE
6-O-sulfo-N-sulfo-alpha-D-glucosamine
2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose
2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose
2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose

Systematic names

ProgramVersionName
ACDLabs 10.04 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose
OpenEye OEToolkits 1.5.0 [(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

Formula

C6 H13 N O11 S2

Formal charge

0

Molecular weight

339.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O
SMILES CACTVS 3.341 O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1

IUPAC InChI key

DQTRACMFIGDHSN-UKFBFLRUSA-N

Is part of

NTO , H1S
SGN

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

PA1

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned