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

Submission ID: AEI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.84
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₄N₁O₄
  Fragment probability: 0.84
  Fragment mass: 132.0945
  Fragment main chain atoms: [5, 2, 4, 7]
  Fragment all atoms: [5, 11, 16, 2, 20, 21, 4, 23, 9, 7, 12, 13, 29]
  

• C₇H₉N₁O₄
  Fragment probability: 0.57
  Fragment mass: 144.1481
  Fragment main chain atoms: [5, 16, 3, 6, 8]
  Fragment all atoms: [5, 2, 20, 21, 4, 23, 11, 16, 3, 22, 1, 17, 18, 19, 6, 24, 10, 8, 14, 15, 30]
  

• C₈H₁₀N₂O₆
  Fragment probability: 0.61
  Fragment mass: 234.20600000000002
  Fragment main chain atoms: [7, 4, 2, 5, 16, 3, 6, 8]
  Fragment all atoms: [7, 12, 13, 29, 4, 23, 9, 2, 20, 21, 5, 11, 16, 3, 22, 1, 17, 18, 19, 6, 24, 10, 8, 14, 15, 30]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 118.1109
  Fragment main chain atoms: [8, 6, 3, 1]
  Fragment all atoms: [8, 14, 15, 30, 6, 24, 10, 3, 22, 16, 1, 17, 18, 19]
  

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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