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

Submission ID: HC5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₇H₁₀N₁O₄
  Fragment probability: 0.60
  Fragment mass: 142.1323
  Fragment main chain atoms: [12, 9, 11, 18, 13]
  Fragment all atoms: [12, 15, 16, 44, 9, 39, 40, 11, 43, 10, 41, 42, 14, 18, 13, 8, 37, 38, 7, 35, 36, 17]
  

• C₅H₉N₁O₃
  Fragment probability: 0.68
  Fragment mass: 175.20499999999996
  Fragment main chain atoms: [12, 9, 11, 10, 14, 4]
  Fragment all atoms: [12, 15, 16, 44, 9, 39, 40, 11, 43, 18, 10, 41, 42, 14, 4, 28, 29, 30]
  

• C₈H₁₂N₁O₂
  Fragment probability: 0.47
  Fragment mass: 156.2248
  Fragment main chain atoms: [13, 18, 11, 10, 14, 2]
  Fragment all atoms: [13, 8, 37, 38, 7, 35, 36, 17, 18, 11, 43, 9, 39, 40, 12, 10, 41, 42, 14, 2, 22, 23, 24]
  

• C₈H₁₂N₁O₂
  Fragment probability: 0.47
  Fragment mass: 156.2248
  Fragment main chain atoms: [13, 18, 11, 10, 14, 3]
  Fragment all atoms: [13, 8, 37, 38, 7, 35, 36, 17, 18, 11, 43, 9, 39, 40, 12, 10, 41, 42, 14, 3, 25, 26, 27]
  

• C₈H₁₂N₁O₂
  Fragment probability: 0.47
  Fragment mass: 156.2248
  Fragment main chain atoms: [13, 18, 11, 10, 14, 4]
  Fragment all atoms: [13, 8, 37, 38, 7, 35, 36, 17, 18, 11, 43, 9, 39, 40, 12, 10, 41, 42, 14, 4, 28, 29, 30]
  

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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