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

Submission ID: JTG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [51, 50, 52, 47, 63, 53, 158, 60, 166, 157, 59, 165]
  Fragment all atoms: [51, 50, 52, 159, 61, 47, 155, 43, 149, 150, 55, 162, 63, 53, 160, 62, 158, 60, 166, 157, 59, 165]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 57.071
  Fragment main chain atoms: [42, 6, 3]
  Fragment all atoms: [42, 147, 148, 61, 6, 76, 3, 70, 71]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 57.071
  Fragment main chain atoms: [42, 6]
  Fragment all atoms: [42, 147, 148, 61, 6, 76]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [44, 45, 49, 46]
  Fragment all atoms: [44, 151, 152, 62, 45, 153, 54, 49, 156, 58, 164, 46, 154, 40, 143, 144, 38, 139, 140, 56, 163]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [44, 45, 49]
  Fragment all atoms: [44, 151, 152, 62, 45, 153, 54, 49, 156, 58, 164]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [46, 49]
  Fragment all atoms: [46, 154, 40, 143, 144, 38, 139, 140, 56, 163, 49, 156, 45, 153, 44, 151, 152, 54, 58, 164]
  

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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