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

Submission ID: 739
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.55
• Compound probability: 0.59

List of identified carbohydrate fragments:

• C₁₁H₁₃N₂O₄
  Fragment probability: 0.44
  Fragment mass: 200.1914
  Fragment main chain atoms: [14, 32, 21, 22, 26, 19, 23]
  Fragment all atoms: [14, 59, 60, 20, 66, 16, 63, 25, 32, 21, 67, 12, 55, 56, 17, 22, 27, 26, 19, 65, 10, 51, 52, 11, 53, 54, 23, 28, 29, 72]
  

• C₆H₁₂N₁O₁
  Fragment probability: 0.54
  Fragment mass: 100.13860000000001
  Fragment main chain atoms: [14, 20, 16, 2]
  Fragment all atoms: [14, 59, 60, 32, 20, 66, 25, 16, 63, 4, 44, 45, 1, 35, 36, 37, 2, 38, 39, 40]
  

• C₇H₇N₂O₂
  Fragment probability: 0.34
  Fragment mass: 113.1143
  Fragment main chain atoms: [14, 32, 21, 22]
  Fragment all atoms: [14, 59, 60, 20, 66, 16, 63, 25, 32, 21, 67, 12, 55, 56, 17, 22, 27, 26]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 128.10580000000002
  Fragment main chain atoms: [23, 19, 26, 22]
  Fragment all atoms: [23, 28, 29, 72, 19, 65, 10, 51, 52, 11, 53, 54, 26, 22, 27]
  

• C₁₀H₁₅N₂O₂
  Fragment probability: 0.43
  Fragment mass: 155.1938
  Fragment main chain atoms: [2, 16, 20, 14, 32, 21, 22]
  Fragment all atoms: [2, 38, 39, 40, 16, 63, 4, 44, 45, 1, 35, 36, 37, 20, 66, 25, 14, 59, 60, 32, 21, 67, 12, 55, 56, 17, 22, 27, 26]
  

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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