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

Submission ID: 3XU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.57
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [40, 46, 50]
  Fragment all atoms: [40, 137, 38, 134, 36, 130, 131, 46, 147, 45, 146, 44, 144, 145, 48, 50, 149]
  

• C₆H₁₀N₂O₃
  Fragment probability: 0.57
  Fragment mass: 236.16180000000003
  Fragment main chain atoms: [43, 54, 56, 55, 44, 45, 46, 40]
  Fragment all atoms: [43, 142, 143, 42, 140, 141, 49, 54, 56, 55, 44, 144, 145, 45, 146, 48, 46, 147, 50, 149, 40, 137]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [44, 45, 46, 40, 38]
  Fragment all atoms: [44, 144, 145, 55, 45, 146, 48, 46, 147, 50, 149, 40, 137, 38, 134, 36, 130, 131, 34, 126, 127]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [20, 21]
  Fragment all atoms: [20, 100, 18, 96, 97, 16, 92, 93, 21, 101, 22, 102, 103, 23, 104, 105]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [38, 40]
  Fragment all atoms: [38, 134, 36, 130, 131, 34, 126, 127, 40, 137, 46, 147, 45, 146, 50, 149]
  

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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