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

Submission ID: I63
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.54
• Compound probability: 0.24

List of identified carbohydrate fragments:

• C₆H₁₁O₁
  Fragment probability: 0.54
  Fragment mass: 96.12679999999999
  Fragment main chain atoms: [2, 32, 29]
  Fragment all atoms: [2, 46, 47, 48, 32, 3, 6, 49, 50, 51, 58, 59, 1, 43, 44, 45, 29, 36]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 112.12619999999998
  Fragment main chain atoms: [2, 32, 29, 30]
  Fragment all atoms: [2, 46, 47, 48, 32, 3, 6, 49, 50, 51, 58, 59, 1, 43, 44, 45, 29, 36, 30, 37, 33]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 52.0315
  Fragment main chain atoms: [29, 30]
  Fragment all atoms: [29, 32, 2, 3, 6, 46, 47, 48, 49, 50, 51, 58, 59, 36, 30, 37, 33]
  

• C₃N₁O₂
  Fragment probability: 0.29
  Fragment mass: 112.12620000000001
  Fragment main chain atoms: [30, 29, 32]
  Fragment all atoms: [30, 37, 33, 29, 36, 32]
  

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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