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

Submission ID: 2W2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.90

List of identified carbohydrate fragments:

• C₉H₁₃N₁O₆
  Fragment probability: 0.66
  Fragment mass: 218.18350000000004
  Fragment main chain atoms: [8, 4, 3, 7, 15, 6, 9]
  Fragment all atoms: [8, 17, 16, 39, 4, 28, 29, 3, 26, 27, 7, 33, 10, 20, 21, 41, 15, 6, 32, 2, 24, 25, 1, 22, 23, 9, 18, 19, 40]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [8, 4, 3, 7, 10]
  Fragment all atoms: [8, 17, 16, 39, 4, 28, 29, 3, 26, 27, 7, 33, 15, 10, 20, 21, 41]
  

• C₈H₁₂N₁O₄
  Fragment probability: 0.59
  Fragment mass: 159.13960000000003
  Fragment main chain atoms: [9, 6, 15, 7, 10]
  Fragment all atoms: [9, 18, 19, 40, 6, 32, 2, 24, 25, 1, 22, 23, 15, 7, 33, 3, 26, 27, 4, 28, 29, 10, 20, 21, 41]
  

• C₆H₈N₂O₂
  Fragment probability: 0.43
  Fragment mass: 173.1925
  Fragment main chain atoms: [9, 6, 2, 1, 5, 14, 11]
  Fragment all atoms: [9, 18, 19, 40, 6, 32, 15, 2, 24, 25, 1, 22, 23, 5, 30, 31, 14, 11]
  

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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