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

Submission ID: 5AL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [26, 12, 9, 8, 6]
  Fragment all atoms: [26, 12, 40, 19, 9, 39, 21, 46, 8, 38, 20, 45, 6, 37, 2, 32, 33, 25]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 180.07559999999998
  Fragment main chain atoms: [2, 25, 28, 27, 13]
  Fragment all atoms: [2, 32, 33, 25, 28, 27, 13, 5, 36, 1, 29, 30, 31, 14, 22]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 88.08500000000001
  Fragment main chain atoms: [13, 5, 1]
  Fragment all atoms: [13, 22, 27, 5, 36, 14, 1, 29, 30, 31]
  

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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