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

Submission ID: 6CZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.74

List of identified carbohydrate fragments:

• C₅H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 144.1283
  Fragment main chain atoms: [13, 14, 17, 34, 11]
  Fragment all atoms: [13, 52, 28, 59, 14, 53, 29, 60, 17, 54, 26, 34, 11, 51, 6, 46, 47, 25]
  

• C₉H₁₃N₂O₅
  Fragment probability: 0.57
  Fragment mass: 259.25840000000005
  Fragment main chain atoms: [2, 33, 19, 10, 5, 25, 4, 3, 9, 18]
  Fragment all atoms: [2, 38, 39, 1, 35, 36, 37, 33, 19, 32, 10, 27, 5, 44, 45, 25, 4, 42, 43, 3, 40, 41, 9, 50, 20, 18, 31, 30, 61]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [2, 33, 19]
  Fragment all atoms: [2, 38, 39, 1, 35, 36, 37, 33, 19, 32]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 113.11429999999999
  Fragment main chain atoms: [2, 33, 19, 10]
  Fragment all atoms: [2, 38, 39, 1, 35, 36, 37, 33, 19, 32, 10, 5, 44, 45, 25, 27]
  

• C₇H₈N₂O₅
  Fragment probability: 0.56
  Fragment mass: 230.19750000000005
  Fragment main chain atoms: [18, 9, 3, 4, 25, 5, 10, 19]
  Fragment all atoms: [18, 31, 30, 61, 9, 50, 20, 3, 40, 41, 4, 42, 43, 25, 5, 44, 45, 10, 27, 19, 32, 33]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 214.1981
  Fragment main chain atoms: [18, 9, 3, 4, 25, 5, 10]
  Fragment all atoms: [18, 31, 30, 61, 9, 50, 20, 3, 40, 41, 4, 42, 43, 25, 5, 44, 45, 10, 27]
  

• C₃H₂N₁O₃
  Fragment probability: 0.80
  Fragment mass: 84.0534
  Fragment main chain atoms: [19, 10]
  Fragment all atoms: [19, 32, 33, 10, 5, 44, 45, 25, 27]
  

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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