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

Submission ID: 03U
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₆H₆N₂O₂
  Fragment probability: 0.36
  Fragment mass: 95.07600000000001
  Fragment main chain atoms: [17, 18, 24]
  Fragment all atoms: [17, 11, 19, 22, 25, 23, 18, 3, 34, 35, 1, 28, 29, 30, 24, 44]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 55.0552
  Fragment main chain atoms: [20, 27, 2]
  Fragment all atoms: [20, 26, 27, 2, 31, 32, 33]
  

• C₃H₆O₁
  Fragment probability: 0.67
  Fragment mass: 53.0823
  Fragment main chain atoms: [1, 3, 18]
  Fragment all atoms: [1, 28, 29, 30, 3, 34, 35, 18, 24, 44]
  

• C₄H₆O₁
  Fragment probability: 0.50
  Fragment mass: 78.0687
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 18, 3, 34, 35, 1, 28, 29, 30, 24, 44]
  

• C₆H₆N₁O₂
  Fragment probability: 0.38
  Fragment mass: 92.07539999999999
  Fragment main chain atoms: [18, 17, 11]
  Fragment all atoms: [18, 3, 34, 35, 1, 28, 29, 30, 24, 44, 17, 19, 25, 23, 11]
  

• C₅H₃N₁O₂
  Fragment probability: 0.32
  Fragment mass: 95.0562
  Fragment main chain atoms: [19, 17, 11]
  Fragment all atoms: [19, 25, 23, 17, 18, 3, 34, 35, 24, 44, 11]
  

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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