ChemComp-AFO: octyl alpha-D-arabinofuranoside

Basic information

• Entry: Database: PDB chemical components / ID: AFO
• Name: Name: octyl alpha-D-arabinofuranoside; Synonyms: octyl alpha-D-arabinoside; octyl D-arabinoside; octyl arabinoside

Chemical information

Composition

Formula: C₁₃H₂₆O₅ / Number of atoms: 44 / Formula weight: 262.343 / Formal charge: 0

Others

3pty

BXY

Type: D-saccharide / PDB classification: ATOMS / Three letter code: AFO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PTY / Parent comp.: BXY

History

Create component	Dec 6, 2010
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify synonyms	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 / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O(CCCCCCCC)C1OC(C(O)C1O)CO
• CACTVS 3.370: CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH]1O
• OpenEye OEToolkits 1.7.0: CCCCCCCCOC1C(C(C(O1)CO)O)O

SMILES CANONICAL

• CACTVS 3.370: CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
• OpenEye OEToolkits 1.7.0: CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O

InChI

• InChI 1.03: InChI=1S/C13H26O5/c1-2-3-4-5-6-7-8-17-13-12(16)11(15)10(9-14)18-13/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1

InChIKey

• InChI 1.03: DULPXMOVQIYGDB-NDBYEHHHSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: octyl alpha-D-arabinofuranoside
• OpenEye OEToolkits 1.7.0: (2R,3S,4S,5S)-2-(hydroxymethyl)-5-octoxy-oxolane-3,4-diol

PDB entries

Showing all 1 items

PDB-3pty:
Crystal structure of the C-terminal extracellular domain of Mycobacterium tuberculosis EmbC