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

Submission ID: 3S0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₅H₂N₂O₂
  Fragment probability: 0.25
  Fragment mass: 110.06750000000001
  Fragment main chain atoms: [10, 8, 28]
  Fragment all atoms: [10, 12, 21, 18, 20, 8, 3, 35, 2, 34, 28]
  

• C₈H₇N₃O₅
  Fragment probability: 0.45
  Fragment mass: 213.1473
  Fragment main chain atoms: [15, 11, 18, 12, 10, 20, 27, 1]
  Fragment all atoms: [15, 24, 25, 48, 11, 42, 13, 43, 19, 18, 12, 21, 10, 8, 3, 35, 28, 20, 27, 1, 31, 32, 33]
  

• C₅H₃N₂O₃
  Fragment probability: 0.38
  Fragment mass: 168.1068
  Fragment main chain atoms: [15, 11, 18, 12, 10]
  Fragment all atoms: [15, 24, 25, 48, 11, 42, 13, 43, 19, 18, 12, 21, 10]
  

• C₄H₃N₂O₃
  Fragment probability: 0.45
  Fragment mass: 138.104
  Fragment main chain atoms: [15, 11, 18, 12]
  Fragment all atoms: [15, 24, 25, 48, 11, 42, 13, 43, 19, 18, 12, 21]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 97.072
  Fragment main chain atoms: [1, 27, 20, 10]
  Fragment all atoms: [1, 31, 32, 33, 27, 20, 10]
  

• C₅H₄N₂O₃
  Fragment probability: 0.42
  Fragment mass: 113.0714
  Fragment main chain atoms: [1, 27, 20, 10, 12]
  Fragment all atoms: [1, 31, 32, 33, 27, 20, 10, 8, 3, 35, 28, 12, 21, 18]
  

• C₂N₁O₁
  Fragment probability: 0.20
  Fragment mass: 68.0309
  Fragment main chain atoms: [10, 12]
  Fragment all atoms: [10, 12, 21, 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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