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

Submission ID: 6UC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 69.0817
  Fragment main chain atoms: [6, 30, 22]
  Fragment all atoms: [6, 46, 47, 1, 31, 32, 33, 30, 22, 27]
  

• C₅H₆N₂O₁
  Fragment probability: 0.33
  Fragment mass: 99.1109
  Fragment main chain atoms: [12, 29, 13]
  Fragment all atoms: [12, 54, 55, 11, 52, 53, 25, 29, 13, 56, 57, 17, 20, 24]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 102.1346
  Fragment main chain atoms: [12, 11, 25, 3]
  Fragment all atoms: [12, 54, 55, 29, 11, 52, 53, 25, 3, 37, 38, 39]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 102.1346
  Fragment main chain atoms: [12, 11, 25, 4]
  Fragment all atoms: [12, 54, 55, 29, 11, 52, 53, 25, 4, 40, 41, 42]
  

• C₆H₉N₂O₁
  Fragment probability: 0.39
  Fragment mass: 143.18640000000002
  Fragment main chain atoms: [13, 29, 12, 11, 25, 3]
  Fragment all atoms: [13, 56, 57, 17, 20, 24, 29, 12, 54, 55, 11, 52, 53, 25, 3, 37, 38, 39]
  

• C₆H₉N₂O₁
  Fragment probability: 0.39
  Fragment mass: 143.18640000000002
  Fragment main chain atoms: [13, 29, 12, 11, 25, 4]
  Fragment all atoms: [13, 56, 57, 17, 20, 24, 29, 12, 54, 55, 11, 52, 53, 25, 4, 40, 41, 42]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 55.0552
  Fragment main chain atoms: [21, 28, 5]
  Fragment all atoms: [21, 26, 28, 5, 43, 44, 45]
  

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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