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

Submission ID: 0A3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.59

List of identified carbohydrate fragments:

• C₈H₇N₄O₄
  Fragment probability: 0.38
  Fragment mass: 212.1625
  Fragment main chain atoms: [13, 9, 17, 10, 8, 19, 25, 2]
  Fragment all atoms: [13, 24, 23, 44, 9, 37, 11, 38, 18, 17, 10, 20, 8, 6, 4, 36, 16, 19, 25, 2, 31, 32, 33]
  

• C₅H₃N₂O₃
  Fragment probability: 0.38
  Fragment mass: 167.12199999999999
  Fragment main chain atoms: [13, 9, 17, 10, 8]
  Fragment all atoms: [13, 24, 23, 44, 9, 37, 11, 38, 18, 17, 10, 20, 8]
  

• C₄H₃N₂O₃
  Fragment probability: 0.45
  Fragment mass: 139.11190000000002
  Fragment main chain atoms: [13, 9, 17, 10]
  Fragment all atoms: [13, 24, 23, 44, 9, 37, 11, 38, 18, 17, 10, 20]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 97.072
  Fragment main chain atoms: [2, 25, 19, 8]
  Fragment all atoms: [2, 31, 32, 33, 25, 19, 8]
  

• C₂N₁O₁
  Fragment probability: 0.20
  Fragment mass: 66.0382
  Fragment main chain atoms: [8, 10]
  Fragment all atoms: [8, 10, 20, 17]
  

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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