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

Submission ID: 3PK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.72

List of identified carbohydrate fragments:

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [11, 17, 13]
  Fragment all atoms: [11, 42, 43, 17, 13, 9, 38, 39, 7, 34, 35, 15]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 100.1155
  Fragment main chain atoms: [11, 12, 18, 14]
  Fragment all atoms: [11, 42, 43, 17, 12, 44, 3, 25, 26, 27, 18, 14, 10, 40, 41, 8, 36, 37, 16]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [11, 12, 3]
  Fragment all atoms: [11, 42, 43, 17, 12, 44, 18, 3, 25, 26, 27]
  

• C₉H₁₄O₄
  Fragment probability: 0.61
  Fragment mass: 126.15270000000001
  Fragment main chain atoms: [13, 17, 11, 12, 18, 14]
  Fragment all atoms: [13, 9, 38, 39, 7, 34, 35, 15, 17, 11, 42, 43, 12, 44, 3, 25, 26, 27, 18, 14, 10, 40, 41, 8, 36, 37, 16]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [13, 17, 11, 12, 3]
  Fragment all atoms: [13, 9, 38, 39, 7, 34, 35, 15, 17, 11, 42, 43, 12, 44, 18, 3, 25, 26, 27]
  

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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