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

Submission ID: H27
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₈H₁₁N₂O₅
  Fragment probability: 1.00
  Fragment mass: 216.1908
  Fragment main chain atoms: [28, 31, 30, 27, 50, 32, 20, 92, 3, 36, 39]
  Fragment all atoms: [28, 86, 31, 89, 49, 30, 88, 48, 27, 85, 18, 82, 83, 47, 50, 32, 90, 37, 20, 92, 3, 59, 60, 61, 36, 39]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [18, 47, 21]
  Fragment all atoms: [18, 82, 83, 47, 21, 4, 62, 63, 64, 40]
  

• C₅H₉N₁O₂
  Fragment probability: 0.59
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [33, 29, 19, 1]
  Fragment all atoms: [33, 44, 43, 94, 29, 87, 38, 19, 84, 2, 56, 57, 58, 1, 53, 54, 55]
  

• C₇H₁₁N₂O₂
  Fragment probability: 0.47
  Fragment mass: 126.11310000000002
  Fragment main chain atoms: [33, 29, 38, 17, 16]
  Fragment all atoms: [33, 44, 43, 94, 29, 87, 19, 84, 1, 2, 53, 54, 55, 56, 57, 58, 38, 17, 81, 16, 80, 35]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 126.11310000000002
  Fragment main chain atoms: [33, 29, 38, 17]
  Fragment all atoms: [33, 44, 43, 94, 29, 87, 19, 84, 1, 2, 53, 54, 55, 56, 57, 58, 38, 17, 81]
  

• C₈H₁₁N₂O₂
  Fragment probability: 0.42
  Fragment mass: 153.13840000000002
  Fragment main chain atoms: [33, 29, 38, 17, 16, 35, 34]
  Fragment all atoms: [33, 44, 43, 94, 29, 87, 19, 84, 1, 2, 53, 54, 55, 56, 57, 58, 38, 17, 81, 16, 80, 35, 34]
  

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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