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

Submission ID: JH3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 56.0631
  Fragment main chain atoms: [15, 18, 5]
  Fragment all atoms: [15, 17, 18, 5, 32, 33, 34]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 69.03880000000001
  Fragment main chain atoms: [15, 11]
  Fragment all atoms: [15, 17, 18, 11, 44, 13, 2, 8, 23, 24, 25, 38, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [1, 12]
  Fragment all atoms: [1, 20, 21, 22, 12]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 13]
  Fragment all atoms: [2, 23, 24, 25, 13]
  

• C₆H₉O₂
  Fragment probability: 0.54
  Fragment mass: 84.0732
  Fragment main chain atoms: [5, 18, 15, 11]
  Fragment all atoms: [5, 32, 33, 34, 18, 15, 17, 11, 44, 13, 2, 8, 23, 24, 25, 38, 39]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [7, 12]
  Fragment all atoms: [7, 37, 6, 35, 36, 8, 38, 39, 12]
  

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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