ChemComp-LKA: 5-thio-alpha-D-mannopyranosylamine

Basic information

• Entry: Database: PDB chemical components / ID: LKA
• Name: Name: 5-thio-alpha-D-mannopyranosylamine; Synonyms: 5-THIO-A/B-D-MANNOPYRANOSYLAMINE; 5-thio-alpha-D-mannosylamine; 5-thio-D-mannosylamine; 5-thio-mannosylamine

Chemical information

Composition

Formula: C₆H₁₃NO₄S / Number of atoms: 25 / Formula weight: 195.237 / Formal charge: 0

Others

1r33

Type: D-saccharide / PDB classification: ATOMS / Three letter code: LKA / Model coordinates PDB-ID: 1R33

History

Create component	Oct 7, 2003
Modify descriptor	Jun 4, 2011
Modify atom id	May 4, 2020
Other modification	Jul 3, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify component atom id	Jul 17, 2020

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

Details

SMILES

• ACDLabs 10.04: OC1C(O)C(SC(N)C1O)CO
• CACTVS 3.341: N[CH]1S[CH](CO)[CH](O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(S1)N)O)O)O)O

SMILES CANONICAL

• CACTVS 3.341: N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](S1)N)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1

InChIKey

• InChI 1.03: FGVRMLQUWLZGLJ-PQMKYFCFSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: 5-thio-alpha-D-mannopyranosylamine
• OpenEye OEToolkits 1.5.0: (2S,3S,4S,5S,6R)-2-amino-6-(hydroxymethyl)thiane-3,4,5-triol

PDB entries

Showing all 1 items

PDB-1r33:
Golgi alpha-mannosidase II complex with 5-thio-D-mannopyranosylamine