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

Submission ID: XXA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.64
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₁₁N₁O₃
  Fragment probability: 0.57
  Fragment mass: 145.15600000000003
  Fragment main chain atoms: [11, 9, 10, 8, 2]
  Fragment all atoms: [11, 15, 14, 34, 9, 30, 12, 10, 31, 13, 33, 8, 29, 7, 27, 28, 6, 26, 2, 18, 19, 20]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 118.11090000000002
  Fragment main chain atoms: [11, 9, 12, 3]
  Fragment all atoms: [11, 15, 14, 34, 9, 30, 10, 31, 8, 29, 13, 33, 12, 3, 21, 22, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 40.0637
  Fragment main chain atoms: [1, 4]
  Fragment all atoms: [1, 16, 17, 4, 24]
  

• C₃H₄
  Fragment probability: 0.33
  Fragment mass: 53.0823
  Fragment main chain atoms: [4, 5]
  Fragment all atoms: [4, 24, 1, 16, 17, 5, 25]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 53.0823
  Fragment main chain atoms: [5, 6]
  Fragment all atoms: [5, 25, 4, 24, 1, 16, 17, 6, 26, 7, 27, 28, 8, 29]
  

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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