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

Submission ID: 26B
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 117.10300000000001
  Fragment main chain atoms: [27, 25, 19, 4]
  Fragment all atoms: [27, 34, 35, 72, 25, 68, 31, 19, 67, 37, 4, 47, 48, 49]
  

• C₈H₁₅N₁O₃
  Fragment probability: 0.62
  Fragment mass: 174.21689999999998
  Fragment main chain atoms: [27, 25, 19, 37, 29, 5]
  Fragment all atoms: [27, 34, 35, 72, 25, 68, 31, 19, 67, 4, 47, 48, 49, 37, 29, 6, 7, 53, 54, 55, 56, 57, 58, 5, 50, 51, 52]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 126.09
  Fragment main chain atoms: [27, 25, 31, 26]
  Fragment all atoms: [27, 34, 35, 72, 25, 68, 19, 67, 4, 47, 48, 49, 37, 31, 26, 33]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [5, 29, 6]
  Fragment all atoms: [5, 50, 51, 52, 29, 7, 56, 57, 58, 37, 6, 53, 54, 55]
  

• C₉H₁₅N₁O₄
  Fragment probability: 0.61
  Fragment mass: 198.23830000000004
  Fragment main chain atoms: [5, 29, 37, 19, 25, 31, 26]
  Fragment all atoms: [5, 50, 51, 52, 29, 6, 7, 53, 54, 55, 56, 57, 58, 37, 19, 67, 4, 47, 48, 49, 25, 68, 27, 34, 35, 72, 31, 26, 33]
  

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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