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

Submission ID: 0ZD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.59
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₅H₉N₁O₂
  Fragment probability: 0.59
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [45, 41, 31, 1]
  Fragment all atoms: [45, 53, 54, 111, 41, 107, 49, 31, 105, 2, 66, 67, 68, 1, 63, 64, 65]
  

• C₈H₁₃N₂O₃
  Fragment probability: 0.53
  Fragment mass: 152.15029999999996
  Fragment main chain atoms: [45, 41, 49, 28, 26, 47, 43]
  Fragment all atoms: [45, 53, 54, 111, 41, 107, 31, 105, 1, 2, 63, 64, 65, 66, 67, 68, 49, 28, 100, 101, 26, 96, 97, 47, 43, 51]
  

• C₅H₉N₁O₂
  Fragment probability: 0.59
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [46, 42, 32, 3]
  Fragment all atoms: [46, 55, 56, 112, 42, 108, 50, 32, 106, 4, 72, 73, 74, 3, 69, 70, 71]
  

• C₈H₁₃N₂O₃
  Fragment probability: 0.53
  Fragment mass: 152.15029999999996
  Fragment main chain atoms: [46, 42, 50, 29, 27, 48, 44]
  Fragment all atoms: [46, 55, 56, 112, 42, 108, 32, 106, 3, 4, 69, 70, 71, 72, 73, 74, 50, 29, 102, 103, 27, 98, 99, 48, 44, 52]
  

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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