ChemComp-GQ1: 4-O-sulfo-alpha-D-glucopyranose

Basic information

• Entry: Database: PDB chemical components / ID: GQ1
• Name: Name: 4-O-sulfo-alpha-D-glucopyranose; Synonyms: 4-O-sulfo-alpha-D-glucose; 4-O-sulfo-D-glucose; 4-O-sulfo-glucose

Chemical information

Composition

Formula: C₆H₁₂O₉S / Number of atoms: 28 / Formula weight: 260.219 / Formal charge: 0

Others

4c9f

GLC

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: GQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C9F / Parent comp.: GLC

History

Create component	Feb 21, 2014
Initial release	Oct 15, 2014
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO
• CACTVS 3.385: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
• OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)OS(=O)(=O)O)O

SMILES CANONICAL

• CACTVS 3.385: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O
• OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)OS(=O)(=O)O)O

InChI

• InChI 1.03: InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

InChIKey

• InChI 1.03: LOTQRUGOUKUSEY-UKFBFLRUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 4-O-sulfo-alpha-D-glucopyranose
• OpenEye OEToolkits 1.7.6: [(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl] hydrogen sulfate

CONDENSED IUPAC CARBOHYDRATE SYMBOL

• GMML 1.0: DGlcp[4S]a

COMMON NAME

• GMML 1.0: 4-sulfo-a-D-glucopyranose

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: a-D-Glcp4SO3

PDB entries

Showing all 1 items

PDB-4c9f:
Structure of SIGN-R1 in complex with Sulfodextran