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

Submission ID: B0U
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₉H₁₆N₁O₃
  Fragment probability: 0.58
  Fragment mass: 176.2327
  Fragment main chain atoms: [3, 13, 5, 7, 15, 8, 6, 14, 4]
  Fragment all atoms: [3, 20, 21, 1, 16, 17, 9, 13, 5, 24, 25, 7, 28, 29, 15, 8, 30, 31, 6, 26, 27, 14, 4, 22, 23, 2, 18, 19, 10]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [3, 13, 5]
  Fragment all atoms: [3, 20, 21, 1, 16, 17, 9, 13, 5, 24, 25, 7, 28, 29, 15]
  

• C₇H₁₂O₃
  Fragment probability: 0.64
  Fragment mass: 132.1572
  Fragment main chain atoms: [3, 13, 5, 7, 15, 8, 6]
  Fragment all atoms: [3, 20, 21, 1, 16, 17, 9, 13, 5, 24, 25, 7, 28, 29, 15, 8, 30, 31, 6, 26, 27, 14]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.0698
  Fragment main chain atoms: [3, 1, 9]
  Fragment all atoms: [3, 20, 21, 13, 1, 16, 17, 9, 11, 12, 34]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 148.1797
  Fragment main chain atoms: [4, 14, 6, 8, 15, 7, 5]
  Fragment all atoms: [4, 22, 23, 2, 18, 19, 10, 14, 6, 26, 27, 8, 30, 31, 15, 7, 28, 29, 5, 24, 25, 13]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 104.12729999999999
  Fragment main chain atoms: [4, 14, 6]
  Fragment all atoms: [4, 22, 23, 2, 18, 19, 10, 14, 6, 26, 27, 8, 30, 31, 15]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 15, 8, 6]
  Fragment all atoms: [5, 24, 25, 13, 7, 28, 29, 15, 8, 30, 31, 6, 26, 27, 14]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 133.1222
  Fragment main chain atoms: [5, 13, 3, 1, 9]
  Fragment all atoms: [5, 24, 25, 7, 28, 29, 15, 13, 3, 20, 21, 1, 16, 17, 9, 11, 12, 34]
  

• C₇H₁₃O₅
  Fragment probability: 0.82
  Fragment mass: 177.1746
  Fragment main chain atoms: [6, 8, 15, 7, 5, 13, 3, 1, 9]
  Fragment all atoms: [6, 26, 27, 14, 8, 30, 31, 15, 7, 28, 29, 5, 24, 25, 13, 3, 20, 21, 1, 16, 17, 9, 11, 12, 34]
  

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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