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

Submission ID: B17
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.39

List of identified carbohydrate fragments:

• C₆H₁₂N₂O₂
  Fragment probability: 0.57
  Fragment mass: 145.17909999999998
  Fragment main chain atoms: [7, 28, 9, 10, 29, 8]
  Fragment all atoms: [7, 39, 40, 5, 35, 36, 19, 28, 9, 43, 44, 10, 45, 46, 29, 8, 41, 42, 6, 37, 38, 20]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [7, 28, 9]
  Fragment all atoms: [7, 39, 40, 5, 35, 36, 19, 28, 9, 43, 44, 10, 45, 46, 29]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 83.0884
  Fragment main chain atoms: [7, 5, 19, 17]
  Fragment all atoms: [7, 39, 40, 28, 5, 35, 36, 19, 17, 25]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [8, 29, 10, 9]
  Fragment all atoms: [8, 41, 42, 6, 37, 38, 20, 29, 10, 45, 46, 9, 43, 44, 28]
  

• C₇H₁₂N₂O₃
  Fragment probability: 0.56
  Fragment mass: 169.20049999999998
  Fragment main chain atoms: [8, 29, 10, 9, 28, 7, 5, 19, 17]
  Fragment all atoms: [8, 41, 42, 6, 37, 38, 20, 29, 10, 45, 46, 9, 43, 44, 28, 7, 39, 40, 5, 35, 36, 19, 17, 25]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 127.1408
  Fragment main chain atoms: [9, 28, 7, 5, 19, 17]
  Fragment all atoms: [9, 43, 44, 10, 45, 46, 29, 28, 7, 39, 40, 5, 35, 36, 19, 17, 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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