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

Submission ID: SA2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.59
• Compound probability: 0.71

List of identified carbohydrate fragments:

• C₈H₁₀N₁O₄
  Fragment probability: 0.53
  Fragment mass: 185.17680000000004
  Fragment main chain atoms: [7, 3, 6, 14, 11, 13, 8]
  Fragment all atoms: [7, 36, 15, 3, 30, 6, 35, 14, 11, 39, 12, 19, 20, 42, 13, 1, 25, 26, 27, 8, 37, 38, 23]
  

• C₈H₁₀N₁O₃
  Fragment probability: 0.47
  Fragment mass: 140.1165
  Fragment main chain atoms: [7, 3, 6, 14, 11, 12]
  Fragment all atoms: [7, 36, 15, 3, 30, 6, 35, 14, 11, 39, 13, 8, 1, 37, 38, 25, 26, 27, 12, 19, 20, 42]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 70.0698
  Fragment main chain atoms: [7, 3]
  Fragment all atoms: [7, 36, 15, 3, 30]
  

• C₃H₃N₁O₁
  Fragment probability: 0.36
  Fragment mass: 70.0698
  Fragment main chain atoms: [7, 3, 6]
  Fragment all atoms: [7, 36, 15, 3, 30, 6, 35, 14]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [8, 23, 10]
  Fragment all atoms: [8, 37, 38, 13, 1, 11, 25, 26, 27, 39, 23, 10, 5, 33, 34, 2, 28, 29, 18]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 130.1216
  Fragment main chain atoms: [8, 13, 11, 12]
  Fragment all atoms: [8, 37, 38, 23, 13, 1, 25, 26, 27, 11, 39, 14, 12, 19, 20, 42]
  

• C₈H₁₁N₁O₄
  Fragment probability: 0.56
  Fragment mass: 156.15880000000004
  Fragment main chain atoms: [10, 23, 8, 13, 11, 12]
  Fragment all atoms: [10, 5, 33, 34, 2, 28, 29, 18, 23, 8, 37, 38, 13, 1, 25, 26, 27, 11, 39, 14, 12, 19, 20, 42]
  

• C₉H₁₂N₁O₄
  Fragment probability: 0.53
  Fragment mass: 182.19600000000003
  Fragment main chain atoms: [10, 23, 8, 13, 11, 14, 6]
  Fragment all atoms: [10, 5, 33, 34, 2, 28, 29, 18, 23, 8, 37, 38, 13, 1, 25, 26, 27, 11, 39, 12, 19, 20, 42, 14, 6, 35]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 111.14140000000002
  Fragment main chain atoms: [10, 23, 8, 13]
  Fragment all atoms: [10, 5, 33, 34, 2, 28, 29, 18, 23, 8, 37, 38, 13]
  

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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