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

Submission ID: 586
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.59
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₇H₁₁N₂O₄
  Fragment probability: 0.59
  Fragment mass: 174.174
  Fragment main chain atoms: [25, 36, 37, 23, 38, 58, 5]
  Fragment all atoms: [25, 99, 100, 59, 36, 103, 48, 37, 104, 51, 111, 23, 95, 96, 38, 105, 42, 54, 49, 58, 5, 73, 74, 75]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 112.10640000000001
  Fragment main chain atoms: [25, 36, 48, 41]
  Fragment all atoms: [25, 99, 100, 59, 36, 103, 37, 104, 23, 95, 96, 51, 111, 48, 41, 53]
  

• C₆H₆N₁O₁
  Fragment probability: 0.31
  Fragment mass: 79.0997
  Fragment main chain atoms: [3, 27, 47, 40]
  Fragment all atoms: [3, 67, 68, 69, 27, 102, 29, 15, 16, 87, 88, 47, 40, 52]
  

• C₈H₁₁N₂O₅
  Fragment probability: 0.58
  Fragment mass: 198.1954
  Fragment main chain atoms: [5, 58, 38, 23, 37, 36, 48, 41]
  Fragment all atoms: [5, 73, 74, 75, 58, 38, 105, 42, 54, 49, 23, 95, 96, 37, 104, 51, 111, 36, 103, 25, 99, 100, 59, 48, 41, 53]
  

• C₇H₈N₂O₅
  Fragment probability: 0.56
  Fragment mass: 183.161
  Fragment main chain atoms: [42, 38, 23, 37, 36, 48, 41]
  Fragment all atoms: [42, 54, 49, 38, 105, 58, 23, 95, 96, 37, 104, 51, 111, 36, 103, 25, 99, 100, 59, 48, 41, 53]
  

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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