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

Submission ID: DQW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.75
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₂H₄O₁
  Fragment probability: 0.75
  Fragment mass: 104.1042
  Fragment main chain atoms: [3, 9, 4]
  Fragment all atoms: [3, 16, 17, 9, 4, 18, 19]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [3, 5, 1]
  Fragment all atoms: [3, 16, 17, 9, 5, 20, 7, 22, 1, 10, 11, 12]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 119.13860000000001
  Fragment main chain atoms: [3, 9, 4, 6, 2]
  Fragment all atoms: [3, 16, 17, 9, 4, 18, 19, 6, 21, 8, 23, 2, 13, 14, 15]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 119.13860000000001
  Fragment main chain atoms: [4, 9, 3, 5, 1]
  Fragment all atoms: [4, 18, 19, 9, 3, 16, 17, 5, 20, 7, 22, 1, 10, 11, 12]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [4, 6, 2]
  Fragment all atoms: [4, 18, 19, 9, 6, 21, 8, 23, 2, 13, 14, 15]
  

• C₆H₁₄O₃
  Fragment probability: 0.67
  Fragment mass: 134.17299999999997
  Fragment main chain atoms: [1, 5, 3, 9, 4, 6, 2]
  Fragment all atoms: [1, 10, 11, 12, 5, 20, 7, 22, 3, 16, 17, 9, 4, 18, 19, 6, 21, 8, 23, 2, 13, 14, 15]
  

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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