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

Submission ID: CEM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₈H₁₀N₁O₅
  Fragment probability: 0.59
  Fragment mass: 201.17620000000002
  Fragment main chain atoms: [4, 1, 3, 9, 7, 6, 2, 5]
  Fragment all atoms: [4, 19, 10, 1, 15, 3, 18, 9, 7, 22, 8, 13, 14, 25, 6, 21, 12, 24, 2, 16, 17, 5, 20, 11]
  

• C₇H₉N₁O₄
  Fragment probability: 0.57
  Fragment mass: 158.13170000000002
  Fragment main chain atoms: [4, 1, 3, 9, 7, 8]
  Fragment all atoms: [4, 19, 10, 1, 15, 3, 18, 9, 7, 22, 6, 21, 2, 16, 17, 12, 24, 8, 13, 14, 25]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 70.0698
  Fragment main chain atoms: [4, 1]
  Fragment all atoms: [4, 19, 10, 1, 15]
  

• C₃H₃N₁O₁
  Fragment probability: 0.36
  Fragment mass: 70.0698
  Fragment main chain atoms: [4, 1, 3]
  Fragment all atoms: [4, 19, 10, 1, 15, 3, 18, 9]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [5, 2, 6, 7, 8]
  Fragment all atoms: [5, 20, 11, 2, 16, 17, 6, 21, 12, 24, 7, 22, 9, 8, 13, 14, 25]
  

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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