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

Submission ID: 2CW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.58
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₅H₈N₂O₂
  Fragment probability: 0.50
  Fragment mass: 100.1155
  Fragment main chain atoms: [1, 15, 22, 2]
  Fragment all atoms: [1, 30, 31, 32, 15, 44, 26, 48, 22, 21, 28, 25, 24, 2, 33, 34, 35]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 139.1515
  Fragment main chain atoms: [1, 15, 22, 24, 20]
  Fragment all atoms: [1, 30, 31, 32, 15, 44, 26, 48, 22, 2, 21, 33, 34, 35, 28, 25, 24, 20, 27]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 100.1155
  Fragment main chain atoms: [1, 15, 22]
  Fragment all atoms: [1, 30, 31, 32, 15, 44, 26, 48, 22]
  

• C₂N₁O₁
  Fragment probability: 0.20
  Fragment mass: 85.0811
  Fragment main chain atoms: [21, 22]
  Fragment all atoms: [21, 28, 25, 22]
  

• C₂N₁O₁
  Fragment probability: 0.20
  Fragment mass: 107.1098
  Fragment main chain atoms: [20, 24, 22]
  Fragment all atoms: [20, 27, 24, 22]
  

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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