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

Submission ID: 3VN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 0.73

List of identified carbohydrate fragments:

• C₁₀H₁₄N₂O₄
  Fragment probability: 0.50
  Fragment mass: 170.16220000000004
  Fragment main chain atoms: [11, 13, 7, 8, 14, 12]
  Fragment all atoms: [11, 19, 20, 51, 13, 5, 31, 32, 1, 23, 24, 17, 7, 35, 36, 8, 37, 38, 14, 6, 33, 34, 2, 25, 26, 18, 12, 21, 22, 52]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 85.0811
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 19, 20, 51, 13]
  

• C₇H₉N₁O₂
  Fragment probability: 0.43
  Fragment mass: 170.16220000000004
  Fragment main chain atoms: [11, 13, 7, 8, 14]
  Fragment all atoms: [11, 19, 20, 51, 13, 5, 31, 32, 1, 23, 24, 17, 7, 35, 36, 8, 37, 38, 14]
  

• C₇H₉N₁O₂
  Fragment probability: 0.43
  Fragment mass: 170.16220000000004
  Fragment main chain atoms: [12, 14, 8, 7, 13]
  Fragment all atoms: [12, 21, 22, 52, 14, 6, 33, 34, 2, 25, 26, 18, 8, 37, 38, 7, 35, 36, 13]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 85.0811
  Fragment main chain atoms: [12, 14]
  Fragment all atoms: [12, 21, 22, 52, 14]
  

• C₄H₄
  Fragment probability: 0.25
  Fragment mass: 170.16220000000004
  Fragment main chain atoms: [13, 7, 8, 14]
  Fragment all atoms: [13, 7, 35, 36, 8, 37, 38, 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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