ChemComp-3LJ: 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose

Basic information

• Entry: Database: PDB chemical components / ID: 3LJ
• Name: Name: 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose; Synonyms: N-acetyl-6-O-sulfo-alpha-D-glucosamine; 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose

Chemical information

Composition

Formula: C₆H₁₃NO₈S / Number of atoms: 29 / Formula weight: 259.234 / Formal charge: 0

Others

4r9j

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: 3LJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R9J

History

Create component	Sep 12, 2014
Initial release	Nov 5, 2014
Other modification	Jul 3, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	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)OCC1OC(O)C(N)C(O)C1O
• CACTVS 3.385: N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

InChIKey

• InChI 1.03: MTDHILKWIRSIHB-UKFBFLRUSA-N

SYSTEMATIC NAME

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

CONDENSED IUPAC CARBOHYDRATE SYMBOL

• GMML 1.0: DGlcpN[6S]a

COMMON NAME

• GMML 1.0: 6-sulfo-a-D-glucopyranose-osamine

IUPAC CARBOHYDRATE SYMBOL

• PDB-CARE 1.0: a-D-GlcpN6SO3

PDB entries

Showing all 1 items

PDB-4r9j:
L-ficolin complexed to glucosamine-6-sulfate