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

Submission ID: 5KQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₀H₁₅N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [9, 7, 3, 13, 24, 11, 6, 41, 2, 17, 15, 35, 18, 42]
  Fragment all atoms: [9, 37, 7, 3, 31, 32, 13, 12, 21, 22, 45, 23, 46, 24, 11, 39, 10, 38, 8, 36, 20, 44, 6, 41, 2, 28, 29, 30, 17, 15, 35, 18, 42]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [1, 5, 14, 4, 8]
  Fragment all atoms: [1, 25, 26, 27, 5, 16, 14, 4, 33, 34, 8, 36, 19, 43]
  

• C₅H₉N₁O₃
  Fragment probability: 0.68
  Fragment mass: 144.14810000000003
  Fragment main chain atoms: [1, 5, 14, 4, 8, 10]
  Fragment all atoms: [1, 25, 26, 27, 5, 16, 14, 4, 33, 34, 8, 36, 19, 43, 10, 38, 20, 44]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [8, 10]
  Fragment all atoms: [8, 36, 4, 33, 34, 14, 19, 43, 10, 38, 20, 44]
  

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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