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

Submission ID: GPI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.54
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₆H₉N₁O₂
  Fragment probability: 0.50
  Fragment mass: 83.08840000000001
  Fragment main chain atoms: [13, 26, 19]
  Fragment all atoms: [13, 51, 52, 7, 41, 42, 9, 44, 45, 26, 19, 16, 54, 10, 46, 47, 22, 25]
  

• C₆H₁₁O₁
  Fragment probability: 0.54
  Fragment mass: 96.12679999999999
  Fragment main chain atoms: [2, 20, 17]
  Fragment all atoms: [2, 30, 31, 32, 20, 3, 4, 33, 34, 35, 36, 37, 1, 27, 28, 29, 17, 23]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 112.12619999999998
  Fragment main chain atoms: [2, 20, 17, 18]
  Fragment all atoms: [2, 30, 31, 32, 20, 3, 4, 33, 34, 35, 36, 37, 1, 27, 28, 29, 17, 23, 18, 24, 22]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 52.0315
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 20, 2, 3, 4, 30, 31, 32, 33, 34, 35, 36, 37, 23, 18, 24, 22]
  

• C₃N₁O₂
  Fragment probability: 0.29
  Fragment mass: 112.12620000000001
  Fragment main chain atoms: [18, 17, 20]
  Fragment all atoms: [18, 24, 22, 17, 23, 20]
  

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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