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

Submission ID: TBI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₈H₁₀N₁O₃
  Fragment probability: 0.47
  Fragment mass: 140.1165
  Fragment main chain atoms: [6, 2, 3, 11, 8, 9]
  Fragment all atoms: [6, 28, 15, 2, 24, 3, 25, 11, 8, 31, 10, 7, 1, 29, 30, 21, 22, 23, 9, 16, 17, 33]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 70.0698
  Fragment main chain atoms: [6, 2]
  Fragment all atoms: [6, 28, 15, 2, 24]
  

• C₅H₇N₂O₂
  Fragment probability: 0.46
  Fragment mass: 128.1289
  Fragment main chain atoms: [9, 8, 10, 1]
  Fragment all atoms: [9, 16, 17, 33, 8, 31, 11, 10, 7, 29, 30, 14, 1, 21, 22, 23]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 111.09850000000002
  Fragment main chain atoms: [9, 8, 11, 3]
  Fragment all atoms: [9, 16, 17, 33, 8, 31, 10, 7, 1, 29, 30, 21, 22, 23, 11, 3, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.1222
  Fragment main chain atoms: [9, 8, 10]
  Fragment all atoms: [9, 16, 17, 33, 8, 31, 11, 10]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1048
  Fragment main chain atoms: [1, 10]
  Fragment all atoms: [1, 21, 22, 23, 10]
  

• C₄H₃N₁O₂
  Fragment probability: 0.39
  Fragment mass: 140.15939999999998
  Fragment main chain atoms: [3, 11, 8, 10]
  Fragment all atoms: [3, 25, 11, 8, 31, 9, 16, 17, 33, 10]
  

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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