ChemComp-XYF: 5(R)-fluoro-beta-D-xylopyranose

Basic information

• Entry: Database: PDB chemical components / ID: XYF
• Name: Name: 5(R)-fluoro-beta-D-xylopyranose; Synonyms: 5(R)-fluoro-beta-D-xylose; 5(R)-fluoro-D-xylose; 5(R)-fluoro-xylose

Chemical information

Composition

Formula: C₅H₈FO₅ / Number of atoms: 19 / Formula weight: 167.112 / Formal charge: -1

Others

1xsk

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: XYF / Model coordinates PDB-ID: 1XSK

History

Create component	Oct 23, 2004
Modify descriptor	Jun 4, 2011
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 atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

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

Details

SMILES

• ACDLabs 10.04: [O-]C1OC(F)C(O)C(O)C1O
• CACTVS 3.341: O[CH]1[CH]([O-])O[CH](F)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: C1(C(C(OC(C1O)F)[O-])O)O

SMILES CANONICAL

• CACTVS 3.341: O[C@H]1[C@H]([O-])O[C@H](F)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 1.5.0: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)F)[O-])O)O

InChI

• InChI 1.03: InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1

InChIKey

• InChI 1.03: CSWSGZBYLQUXQI-ZAMRNKCBSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate (non-preferred name)
• OpenEye OEToolkits 1.5.0: (2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxy-oxan-2-olate

PDB entries

Showing all 1 items

PDB-1xsk:
Structure of a Family 31 alpha glycosidase glycosyl-enzyme intermediate