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

Submission ID: FNB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.75
• Compound probability: 0.30

List of identified carbohydrate fragments:

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 88.1048
  Fragment main chain atoms: [1, 10, 32, 2]
  Fragment all atoms: [1, 34, 35, 36, 10, 49, 17, 50, 16, 33, 32, 2, 37, 38, 39]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 114.12219999999999
  Fragment main chain atoms: [1, 10, 17, 33, 3]
  Fragment all atoms: [1, 34, 35, 36, 10, 49, 32, 17, 50, 16, 13, 29, 33, 3, 40, 41, 42]
  

• C₂H₄O₁
  Fragment probability: 0.75
  Fragment mass: 57.071
  Fragment main chain atoms: [1, 10]
  Fragment all atoms: [1, 34, 35, 36, 10, 49, 32]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 129.1566
  Fragment main chain atoms: [2, 32, 10, 17, 33, 3]
  Fragment all atoms: [2, 37, 38, 39, 32, 10, 49, 1, 34, 35, 36, 17, 50, 16, 13, 29, 33, 3, 40, 41, 42]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 98.1228
  Fragment main chain atoms: [2, 32, 10, 17]
  Fragment all atoms: [2, 37, 38, 39, 32, 10, 49, 1, 34, 35, 36, 17, 50, 16, 13, 29, 33]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 83.0884
  Fragment main chain atoms: [3, 33, 17]
  Fragment all atoms: [3, 40, 41, 42, 33, 17, 50, 16, 13, 29]
  

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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