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

Submission ID: 1PN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.85

List of identified carbohydrate fragments:

• C₇H₁₀N₁O₃
  Fragment probability: 0.53
  Fragment mass: 141.16729999999998
  Fragment main chain atoms: [6, 10, 8, 19, 9]
  Fragment all atoms: [6, 32, 15, 10, 35, 12, 36, 14, 8, 34, 2, 23, 24, 25, 19, 9, 3, 26, 27, 28, 16]
  

• C₅H₇N₁O₂
  Fragment probability: 0.50
  Fragment mass: 114.1222
  Fragment main chain atoms: [6, 10, 8, 2]
  Fragment all atoms: [6, 32, 15, 10, 35, 12, 36, 14, 8, 34, 19, 2, 23, 24, 25]
  

• C₄H₅O₂
  Fragment probability: 0.56
  Fragment mass: 82.0805
  Fragment main chain atoms: [5, 18, 13]
  Fragment all atoms: [5, 30, 31, 4, 29, 1, 21, 22, 18, 13, 17]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 57.071
  Fragment main chain atoms: [5, 4, 1]
  Fragment all atoms: [5, 30, 31, 18, 4, 29, 1, 21, 22]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 57.071
  Fragment main chain atoms: [5, 4]
  Fragment all atoms: [5, 30, 31, 18, 4, 29]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 84.11610000000002
  Fragment main chain atoms: [9, 19, 8, 2]
  Fragment all atoms: [9, 3, 26, 27, 28, 16, 19, 8, 34, 10, 35, 6, 12, 32, 36, 2, 23, 24, 25]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 96.107
  Fragment main chain atoms: [13, 18, 5, 4]
  Fragment all atoms: [13, 17, 18, 5, 30, 31, 4, 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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