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

Submission ID: U94
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₈H₁₀N₁O₆
  Fragment probability: 0.65
  Fragment mass: 205.1649000000001
  Fragment main chain atoms: [10, 17, 23, 16, 18, 19, 20]
  Fragment all atoms: [10, 42, 43, 29, 17, 24, 23, 16, 44, 6, 37, 38, 11, 18, 45, 25, 48, 19, 46, 26, 49, 20, 27, 28, 50]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 73.0704
  Fragment main chain atoms: [10, 29, 1]
  Fragment all atoms: [10, 42, 43, 17, 24, 23, 29, 1, 30, 31, 32]
  

• C₆H₇N₁O₃
  Fragment probability: 0.50
  Fragment mass: 143.14020000000002
  Fragment main chain atoms: [10, 17, 23, 16, 18]
  Fragment all atoms: [10, 42, 43, 29, 17, 24, 23, 16, 44, 6, 37, 38, 11, 18, 45, 25, 48]
  

• C₉H₁₃N₁O₆
  Fragment probability: 0.66
  Fragment mass: 220.19930000000008
  Fragment main chain atoms: [20, 19, 18, 16, 23, 17, 10, 29, 1]
  Fragment all atoms: [20, 27, 28, 50, 19, 46, 26, 49, 18, 45, 25, 48, 16, 44, 6, 37, 38, 11, 23, 17, 24, 10, 42, 43, 29, 1, 30, 31, 32]
  

• C₅H₈N₁O₄
  Fragment probability: 0.73
  Fragment mass: 116.09510000000002
  Fragment main chain atoms: [20, 19, 18]
  Fragment all atoms: [20, 27, 28, 50, 19, 46, 26, 49, 18, 45, 16, 44, 6, 37, 38, 23, 25, 48]
  

• C₂H₃O₃
  Fragment probability: 0.88
  Fragment mass: 88.06190000000001
  Fragment main chain atoms: [20, 19]
  Fragment all atoms: [20, 27, 28, 50, 19, 46, 26, 49]
  

• C₇H₁₀N₁O₃
  Fragment probability: 0.53
  Fragment mass: 158.17460000000003
  Fragment main chain atoms: [1, 29, 10, 17, 23, 16, 18]
  Fragment all atoms: [1, 30, 31, 32, 29, 10, 42, 43, 17, 24, 23, 16, 44, 6, 37, 38, 11, 18, 45, 25, 48]
  

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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