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

Submission ID: 4T8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₅H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 145.1362
  Fragment main chain atoms: [18, 19, 24, 46, 14]
  Fragment all atoms: [18, 77, 37, 89, 19, 78, 38, 90, 24, 80, 34, 46, 14, 75, 7, 64, 65, 33]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25, 1]
  Fragment all atoms: [10, 70, 71, 45, 25, 2, 20, 53, 54, 55, 79, 23, 39, 91, 1, 50, 51, 52]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 25, 20, 23]
  Fragment all atoms: [10, 70, 71, 45, 25, 1, 2, 50, 51, 52, 53, 54, 55, 20, 79, 39, 91, 23, 40, 29]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25]
  Fragment all atoms: [10, 70, 71, 45, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 25]
  Fragment all atoms: [1, 50, 51, 52, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 53, 54, 55, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [23, 20, 25]
  Fragment all atoms: [23, 40, 29, 20, 79, 39, 91, 25]
  

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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