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

Submission ID: 28X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.89

List of identified carbohydrate fragments:

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [3, 2, 6, 4]
  Fragment all atoms: [3, 24, 25, 16, 2, 22, 23, 6, 29, 11, 34, 4, 26, 27, 10, 33]
  

• C₇H₁₁N₁O₄
  Fragment probability: 0.63
  Fragment mass: 226.14380000000006
  Fragment main chain atoms: [3, 16, 18, 17, 5, 7, 8]
  Fragment all atoms: [3, 24, 25, 2, 22, 23, 6, 29, 16, 18, 17, 5, 28, 1, 19, 20, 21, 7, 30, 9, 8, 13, 12, 35]
  

• C₈H₁₅N₁O₆
  Fragment probability: 0.79
  Fragment mass: 287.2035
  Fragment main chain atoms: [4, 6, 2, 3, 16, 18, 17, 5, 7, 8]
  Fragment all atoms: [4, 26, 27, 10, 33, 6, 29, 11, 34, 2, 22, 23, 3, 24, 25, 16, 18, 17, 5, 28, 1, 19, 20, 21, 7, 30, 9, 8, 13, 12, 35]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 118.1109
  Fragment main chain atoms: [8, 7, 5, 1]
  Fragment all atoms: [8, 13, 12, 35, 7, 30, 9, 5, 28, 17, 1, 19, 20, 21]
  

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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