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

Submission ID: PBS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [31, 30, 29, 26, 42, 32, 40, 97, 105, 39, 96, 104, 38, 95, 103]
  Fragment all atoms: [31, 30, 29, 26, 93, 22, 87, 88, 34, 100, 42, 32, 98, 41, 40, 97, 105, 39, 96, 104, 38, 95, 103]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [23, 24, 28, 25]
  Fragment all atoms: [23, 89, 90, 41, 24, 91, 33, 28, 94, 37, 102, 25, 92, 20, 83, 84, 18, 79, 80, 35, 101]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [23, 24, 28]
  Fragment all atoms: [23, 89, 90, 41, 24, 91, 33, 28, 94, 37, 102]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [25, 28]
  Fragment all atoms: [25, 92, 20, 83, 84, 18, 79, 80, 35, 101, 28, 94, 24, 91, 23, 89, 90, 33, 37, 102]
  

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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