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

Submission ID: DXF
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₅H₂N₂O₂
  Fragment probability: 0.25
  Fragment mass: 110.06750000000001
  Fragment main chain atoms: [12, 10, 27]
  Fragment all atoms: [12, 13, 22, 18, 20, 10, 3, 34, 2, 33, 27]
  

• C₈H₇N₃O₄
  Fragment probability: 0.39
  Fragment mass: 198.15580000000003
  Fragment main chain atoms: [5, 9, 18, 13, 12, 20, 26, 1]
  Fragment all atoms: [5, 36, 21, 9, 41, 14, 42, 19, 18, 13, 22, 12, 10, 3, 34, 27, 20, 26, 1, 30, 31, 32]
  

• C₅H₃N₂O₂
  Fragment probability: 0.29
  Fragment mass: 153.11530000000002
  Fragment main chain atoms: [5, 9, 18, 13, 12]
  Fragment all atoms: [5, 36, 21, 9, 41, 14, 42, 19, 18, 13, 22, 12]
  

• C₄H₃N₂O₂
  Fragment probability: 0.35
  Fragment mass: 123.1125
  Fragment main chain atoms: [5, 9, 18, 13]
  Fragment all atoms: [5, 36, 21, 9, 41, 14, 42, 19, 18, 13, 22]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 97.072
  Fragment main chain atoms: [1, 26, 20, 12]
  Fragment all atoms: [1, 30, 31, 32, 26, 20, 12]
  

• C₅H₄N₂O₃
  Fragment probability: 0.42
  Fragment mass: 113.0714
  Fragment main chain atoms: [1, 26, 20, 12, 13]
  Fragment all atoms: [1, 30, 31, 32, 26, 20, 12, 10, 3, 34, 27, 13, 22, 18]
  

• C₂N₁O₁
  Fragment probability: 0.20
  Fragment mass: 68.0309
  Fragment main chain atoms: [12, 13]
  Fragment all atoms: [12, 13, 22, 18]
  

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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