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

Submission ID: RH9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.60
• Compound probability: 0.15

List of identified carbohydrate fragments:

• C₂H₄N₁O₁
  Fragment probability: 0.60
  Fragment mass: 85.0844
  Fragment main chain atoms: [49, 81, 9]
  Fragment all atoms: [49, 205, 83, 81, 9, 129, 130, 131]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 112.12950000000001
  Fragment main chain atoms: [49, 81, 37, 25]
  Fragment all atoms: [49, 205, 83, 81, 37, 185, 25, 165, 31, 173, 174, 63, 215]
  

• C₂H₂N₁O₁
  Fragment probability: 0.40
  Fragment mass: 98.10300000000001
  Fragment main chain atoms: [49, 81, 37]
  Fragment all atoms: [49, 205, 83, 81, 37, 185]
  

• C₂H₄N₁O₁
  Fragment probability: 0.60
  Fragment mass: 85.0844
  Fragment main chain atoms: [50, 82, 10]
  Fragment all atoms: [50, 206, 84, 82, 10, 132, 133, 134]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 112.12950000000001
  Fragment main chain atoms: [50, 82, 38, 26]
  Fragment all atoms: [50, 206, 84, 82, 38, 186, 26, 166, 32, 175, 176, 64, 216]
  

• C₅H₈N₁
  Fragment probability: 0.36
  Fragment mass: 98.12280000000001
  Fragment main chain atoms: [9, 81, 37, 25]
  Fragment all atoms: [9, 129, 130, 131, 81, 37, 185, 25, 165, 31, 173, 174, 63, 215]
  

• C₂H₄N₁
  Fragment probability: 0.40
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [9, 81, 37]
  Fragment all atoms: [9, 129, 130, 131, 81, 37, 185]
  

• C₅H₈N₁
  Fragment probability: 0.36
  Fragment mass: 98.12280000000001
  Fragment main chain atoms: [10, 82, 38, 26]
  Fragment all atoms: [10, 132, 133, 134, 82, 38, 186, 26, 166, 32, 175, 176, 64, 216]
  

• C₄H₅N₁
  Fragment probability: 0.28
  Fragment mass: 54.0704
  Fragment main chain atoms: [26, 38]
  Fragment all atoms: [26, 166, 32, 175, 176, 64, 216, 38, 186, 82]
  

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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