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

Submission ID: 56C
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₈H₁₆N₂O₃
  Fragment probability: 0.61
  Fragment mass: 189.2315
  Fragment main chain atoms: [6, 24, 8, 10, 26, 11, 9, 25, 7]
  Fragment all atoms: [6, 37, 38, 4, 33, 34, 19, 24, 8, 41, 42, 10, 45, 46, 26, 11, 47, 48, 9, 43, 44, 25, 7, 39, 40, 5, 35, 36, 20]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [6, 24, 8]
  Fragment all atoms: [6, 37, 38, 4, 33, 34, 19, 24, 8, 41, 42, 10, 45, 46, 26]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [6, 24, 8, 10, 26, 11, 9]
  Fragment all atoms: [6, 37, 38, 4, 33, 34, 19, 24, 8, 41, 42, 10, 45, 46, 26, 11, 47, 48, 9, 43, 44, 25]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 146.1639
  Fragment main chain atoms: [7, 25, 9, 11, 26, 10, 8]
  Fragment all atoms: [7, 39, 40, 5, 35, 36, 20, 25, 9, 43, 44, 11, 47, 48, 26, 10, 45, 46, 8, 41, 42, 24]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [7, 25, 9]
  Fragment all atoms: [7, 39, 40, 5, 35, 36, 20, 25, 9, 43, 44, 11, 47, 48, 26]
  

• C₉H₁₆N₂O₃
  Fragment probability: 0.55
  Fragment mass: 231.27140000000003
  Fragment main chain atoms: [7, 25, 9, 11, 26, 10, 8, 24, 6, 4, 19, 14]
  Fragment all atoms: [7, 39, 40, 5, 35, 36, 20, 25, 9, 43, 44, 11, 47, 48, 26, 10, 45, 46, 8, 41, 42, 24, 6, 37, 38, 4, 33, 34, 19, 14]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [8, 10, 26, 11, 9]
  Fragment all atoms: [8, 41, 42, 24, 10, 45, 46, 26, 11, 47, 48, 9, 43, 44, 25]
  

• C₆H₈N₂O₂
  Fragment probability: 0.43
  Fragment mass: 173.1925
  Fragment main chain atoms: [13, 12, 2, 1, 3, 18, 14]
  Fragment all atoms: [13, 22, 23, 56, 12, 49, 15, 2, 29, 30, 1, 27, 28, 3, 31, 32, 18, 14]
  

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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