• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: SXE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.94

List of identified carbohydrate fragments:

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 151.10049999999998
  Fragment main chain atoms: [4, 14, 16, 15, 5]
  Fragment all atoms: [4, 26, 27, 1, 17, 18, 19, 14, 16, 15, 5, 28, 29, 7, 31, 8, 9]
  

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 196.11790000000002
  Fragment main chain atoms: [4, 14, 16, 15, 5, 7, 8]
  Fragment all atoms: [4, 26, 27, 1, 17, 18, 19, 14, 16, 15, 5, 28, 29, 7, 31, 9, 8, 11, 12, 35]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [5, 7, 8]
  Fragment all atoms: [5, 28, 29, 15, 7, 31, 9, 8, 11, 12, 35]
  

• C₆H₁₁N₂O₃
  Fragment probability: 0.61
  Fragment mass: 225.15900000000002
  Fragment main chain atoms: [8, 7, 5, 15, 16, 10, 6, 2]
  Fragment all atoms: [8, 11, 12, 35, 7, 31, 9, 5, 28, 29, 15, 16, 10, 6, 30, 3, 23, 24, 25, 2, 20, 21, 22]
  

• C₃H₇N₁
  Fragment probability: 0.36
  Fragment mass: 58.102
  Fragment main chain atoms: [2, 6, 3]
  Fragment all atoms: [2, 20, 21, 22, 6, 30, 10, 3, 23, 24, 25]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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