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

Submission ID: TGF
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [22, 10, 7, 18, 28]
  Fragment all atoms: [22, 43, 44, 86, 10, 67, 68, 7, 61, 62, 18, 76, 35, 28, 49, 50, 88]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [27, 17, 5, 8, 20, 35, 18, 28]
  Fragment all atoms: [27, 47, 48, 87, 17, 75, 34, 5, 57, 58, 8, 63, 64, 20, 41, 35, 18, 76, 7, 61, 62, 10, 67, 68, 28, 49, 50, 88]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [27, 17, 34, 21, 9, 6, 19, 29]
  Fragment all atoms: [27, 47, 48, 87, 17, 75, 5, 57, 58, 8, 63, 64, 34, 21, 42, 9, 65, 66, 6, 59, 60, 19, 77, 36, 29, 51, 52, 89]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [29, 19, 36, 25]
  Fragment all atoms: [29, 51, 52, 89, 19, 77, 6, 59, 60, 9, 65, 66, 36, 25, 45]
  

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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