ChemComp-KBG: beta-D-arabino-hexopyranos-2-ulose

Basic information

• Entry: Database: PDB chemical components / ID: KBG
• Name: Name: beta-D-arabino-hexopyranos-2-ulose; Synonyms: 2-KETO-BETA-D-GLUCOSE; beta-D-arabino-hexos-2-ulose; D-arabino-hexos-2-ulose; arabino-hexos-2-ulose

Chemical information

Composition

Formula: C₆H₁₀O₆ / Number of atoms: 22 / Formula weight: 178.14 / Formal charge: 0

• Others: Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: KBG

History

Create component	Jan 9, 2006
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify name	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 / Brenda / KEGG_Ligand / Nikkaji / PubChem / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C1C(O)OC(CO)C(O)C1O
• CACTVS 3.341: OC[CH]1O[CH](O)C(=O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: C(C1C(C(C(=O)C(O1)O)O)O)O

SMILES CANONICAL

• CACTVS 3.341: OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H](C(=O)[C@@H](O1)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1

InChIKey

• InChI 1.03: FYWIDDXZIOQEQU-KAQMDTKVSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: beta-D-arabino-hexopyranos-2-ulose
• OpenEye OEToolkits 1.5.0: (2R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-one

PDB entries

Showing all 1 items

PDB-2f5v:
Reaction geometry and thermostability mutant of pyranose 2-oxidase from the white-rot fungus Peniophora sp.