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

Submission ID: H5Y
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.31

List of identified carbohydrate fragments:

• C₅H₁₂N₂
  Fragment probability: 0.33
  Fragment mass: 157.21289999999996
  Fragment main chain atoms: [1, 5, 27, 13, 12, 26, 2]
  Fragment all atoms: [1, 33, 34, 35, 5, 45, 46, 27, 13, 55, 56, 12, 53, 54, 26, 2, 36, 37, 38]
  

• C₅H₁₂N₂
  Fragment probability: 0.33
  Fragment mass: 157.21289999999996
  Fragment main chain atoms: [1, 5, 27, 13, 12, 26, 3]
  Fragment all atoms: [1, 33, 34, 35, 5, 45, 46, 27, 13, 55, 56, 12, 53, 54, 26, 3, 39, 40, 41]
  

• C₃H₅N₁O₁
  Fragment probability: 0.50
  Fragment mass: 95.12219999999999
  Fragment main chain atoms: [1, 5, 27, 22]
  Fragment all atoms: [1, 33, 34, 35, 5, 45, 46, 27, 22, 29]
  

• C₄H₇N₂O₁
  Fragment probability: 0.45
  Fragment mass: 152.19649999999996
  Fragment main chain atoms: [2, 26, 12, 13, 27, 22]
  Fragment all atoms: [2, 36, 37, 38, 26, 12, 53, 54, 13, 55, 56, 27, 22, 29]
  

• C₄H₇N₂O₁
  Fragment probability: 0.45
  Fragment mass: 152.19649999999996
  Fragment main chain atoms: [3, 26, 12, 13, 27, 22]
  Fragment all atoms: [3, 39, 40, 41, 26, 12, 53, 54, 13, 55, 56, 27, 22, 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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