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

Submission ID: G83
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 71.0975
  Fragment main chain atoms: [5, 47, 30]
  Fragment all atoms: [5, 62, 63, 1, 50, 51, 52, 47, 30, 17, 76, 77, 16, 74, 75, 41]
  

• C₉H₇N₂O₅
  Fragment probability: 0.42
  Fragment mass: 184.12600000000003
  Fragment main chain atoms: [23, 48, 35, 40, 29, 22, 31]
  Fragment all atoms: [23, 88, 89, 25, 14, 15, 72, 73, 48, 35, 46, 40, 29, 93, 34, 45, 39, 22, 86, 87, 31, 42, 49]
  

• C₇H₁₂O₂
  Fragment probability: 0.57
  Fragment mass: 99.15050000000001
  Fragment main chain atoms: [31, 49, 36, 2]
  Fragment all atoms: [31, 22, 86, 87, 29, 93, 42, 49, 36, 3, 4, 56, 57, 58, 59, 60, 61, 2, 53, 54, 55]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [2, 36, 3]
  Fragment all atoms: [2, 53, 54, 55, 36, 4, 59, 60, 61, 49, 3, 56, 57, 58]
  

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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