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

Submission ID: 186
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.44
• Compound probability: 0.30

List of identified carbohydrate fragments:

• C₄H₃O₂
  Fragment probability: 0.44
  Fragment mass: 54.0473
  Fragment main chain atoms: [15, 20]
  Fragment all atoms: [15, 48, 26, 20, 13, 45, 12, 44, 27]
  

• C₆H₇N₁O₂
  Fragment probability: 0.42
  Fragment mass: 111.09850000000003
  Fragment main chain atoms: [15, 20, 13, 12]
  Fragment all atoms: [15, 48, 26, 20, 27, 13, 45, 12, 44, 17, 51, 1, 31, 32, 33, 24]
  

• C₃H₅N₁
  Fragment probability: 0.36
  Fragment mass: 69.10480000000001
  Fragment main chain atoms: [1, 17, 12]
  Fragment all atoms: [1, 31, 32, 33, 17, 51, 24, 12, 44]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 95.0991
  Fragment main chain atoms: [20, 13, 12]
  Fragment all atoms: [20, 27, 13, 45, 12, 44, 17, 51, 1, 31, 32, 33, 24]
  

• C₄H₆N₁
  Fragment probability: 0.33
  Fragment mass: 82.08049999999999
  Fragment main chain atoms: [12, 13]
  Fragment all atoms: [12, 44, 17, 51, 1, 31, 32, 33, 24, 13, 45]
  

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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