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

Submission ID: 611
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₆H₈O₃
  Fragment probability: 1.00
  Fragment mass: 115.10700000000001
  Fragment main chain atoms: [16, 17, 19, 30, 14]
  Fragment all atoms: [16, 43, 25, 49, 17, 44, 26, 50, 19, 45, 30, 14, 42, 2, 33, 1, 32]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [2, 14, 30]
  Fragment all atoms: [2, 33, 1, 32, 5, 36, 37, 14, 42, 16, 43, 17, 44, 25, 49, 30]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 84.0963
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 32, 5, 36, 37, 21, 2, 33, 14, 42, 16, 43, 30]
  

• C₃H₃N₁O₁
  Fragment probability: 0.36
  Fragment mass: 79.0997
  Fragment main chain atoms: [1, 5, 21, 18]
  Fragment all atoms: [1, 32, 5, 36, 37, 21, 18, 27]
  

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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