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

Submission ID: D61
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.95
• Compound probability: 0.39

List of identified carbohydrate fragments:

• C₉H₁₂N₁O₇
  Fragment probability: 0.68
  Fragment mass: 218.16040000000004
  Fragment main chain atoms: [22, 43, 33, 34, 44, 25]
  Fragment all atoms: [22, 75, 76, 10, 59, 60, 2, 47, 48, 43, 33, 81, 35, 40, 37, 34, 82, 36, 41, 42, 85, 44, 25, 79, 80, 32, 38, 39, 84]
  

• C₇H₉N₁O₅
  Fragment probability: 0.63
  Fragment mass: 159.1165
  Fragment main chain atoms: [22, 43, 33, 34, 36]
  Fragment all atoms: [22, 75, 76, 10, 59, 60, 2, 47, 48, 43, 33, 81, 35, 40, 37, 34, 82, 44, 36, 41, 42, 85]
  

• C₅H₇N₁O₂
  Fragment probability: 0.50
  Fragment mass: 98.0997
  Fragment main chain atoms: [22, 43, 33]
  Fragment all atoms: [22, 75, 76, 10, 59, 60, 2, 47, 48, 43, 33, 81, 35, 40, 37]
  

• C₇H₈N₁O₃
  Fragment probability: 0.47
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [22, 43, 33, 35]
  Fragment all atoms: [22, 75, 76, 10, 59, 60, 2, 47, 48, 43, 33, 81, 34, 82, 36, 44, 35, 40, 37]
  

• C₆H₆O₆
  Fragment probability: 0.95
  Fragment mass: 162.09730000000002
  Fragment main chain atoms: [25, 44, 34, 36]
  Fragment all atoms: [25, 79, 80, 32, 38, 39, 84, 44, 34, 82, 33, 81, 35, 43, 36, 41, 42, 85]
  

• C₆H₆N₁O₇
  Fragment probability: 0.72
  Fragment mass: 174.10800000000003
  Fragment main chain atoms: [25, 44, 34, 33]
  Fragment all atoms: [25, 79, 80, 32, 38, 39, 84, 44, 34, 82, 36, 41, 42, 85, 33, 81, 35, 40, 37, 43]
  

• C₄H₃N₁O₅
  Fragment probability: 0.66
  Fragment mass: 115.0641
  Fragment main chain atoms: [36, 34, 33]
  Fragment all atoms: [36, 41, 42, 85, 34, 82, 44, 33, 81, 35, 40, 37, 43]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 70.0467
  Fragment main chain atoms: [33, 35]
  Fragment all atoms: [33, 81, 43, 35, 40, 37]
  

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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