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

Submission ID: 3H9
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:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [50, 26, 20, 21, 16]
  Fragment all atoms: [50, 26, 91, 34, 20, 88, 38, 97, 21, 89, 51, 16, 87, 11, 80, 81, 48]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 243.0251
  Fragment main chain atoms: [11, 48, 54, 52, 55, 49, 12]
  Fragment all atoms: [11, 80, 81, 48, 54, 52, 55, 49, 12, 82, 83, 27, 22, 2, 3, 90, 60, 61, 62, 63, 64, 65]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [12, 27, 2]
  Fragment all atoms: [12, 82, 83, 49, 27, 22, 3, 90, 25, 39, 98, 63, 64, 65, 2, 60, 61, 62]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [12, 27, 22, 25]
  Fragment all atoms: [12, 82, 83, 49, 27, 2, 3, 60, 61, 62, 63, 64, 65, 22, 90, 39, 98, 25, 40, 30]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [12, 27]
  Fragment all atoms: [12, 82, 83, 49, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 27]
  Fragment all atoms: [2, 60, 61, 62, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 27]
  Fragment all atoms: [3, 63, 64, 65, 27]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [25, 22, 27]
  Fragment all atoms: [25, 40, 30, 22, 90, 39, 98, 27]
  

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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