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

Submission ID: T01
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₈H₁₀N₂O₆
  Fragment probability: 0.61
  Fragment mass: 232.19020000000006
  Fragment main chain atoms: [9, 14, 22, 15, 7, 5, 12, 18]
  Fragment all atoms: [9, 51, 52, 37, 14, 55, 20, 33, 34, 62, 22, 15, 25, 7, 47, 48, 5, 43, 44, 12, 53, 23, 18, 29, 30, 60]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 209.11670000000004
  Fragment main chain atoms: [9, 37, 38, 24, 13, 19]
  Fragment all atoms: [9, 51, 52, 14, 55, 20, 22, 37, 38, 24, 13, 54, 6, 45, 46, 8, 49, 50, 19, 32, 31, 61]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 103.0765
  Fragment main chain atoms: [9, 14, 20]
  Fragment all atoms: [9, 51, 52, 37, 14, 55, 22, 20, 33, 34, 62]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [16, 8, 6, 13, 19]
  Fragment all atoms: [16, 27, 26, 59, 8, 49, 50, 6, 45, 46, 13, 54, 24, 19, 32, 31, 61]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [18, 12, 23, 17]
  Fragment all atoms: [18, 29, 30, 60, 12, 53, 5, 43, 44, 7, 47, 48, 23, 17, 28]
  

• C₇H₁₀N₂O₅
  Fragment probability: 0.62
  Fragment mass: 254.13410000000005
  Fragment main chain atoms: [19, 13, 24, 38, 37, 9, 14, 20]
  Fragment all atoms: [19, 32, 31, 61, 13, 54, 6, 45, 46, 8, 49, 50, 24, 38, 37, 9, 51, 52, 14, 55, 22, 20, 33, 34, 62]
  

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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