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

Submission ID: 126
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [14, 13, 12, 31, 16]
  Fragment all atoms: [14, 56, 29, 13, 55, 20, 59, 12, 54, 10, 52, 53, 30, 31, 16, 57, 19]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [3, 4, 27, 5]
  Fragment all atoms: [3, 39, 40, 26, 4, 41, 42, 27, 5, 43, 44, 6, 45, 46, 28]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [3, 4, 27, 5, 6, 28, 7]
  Fragment all atoms: [3, 39, 40, 26, 4, 41, 42, 27, 5, 43, 44, 6, 45, 46, 28, 7, 47, 48, 8, 49, 50, 29]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [3, 26, 2]
  Fragment all atoms: [3, 39, 40, 4, 41, 42, 27, 26, 2, 36, 37, 38]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 6, 28, 7]
  Fragment all atoms: [5, 43, 44, 27, 6, 45, 46, 28, 7, 47, 48, 8, 49, 50, 29]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [5, 27, 4, 3, 26, 2]
  Fragment all atoms: [5, 43, 44, 6, 45, 46, 28, 27, 4, 41, 42, 3, 39, 40, 26, 2, 36, 37, 38]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [7, 28, 6, 5, 27, 4, 3, 26, 2]
  Fragment all atoms: [7, 47, 48, 8, 49, 50, 29, 28, 6, 45, 46, 5, 43, 44, 27, 4, 41, 42, 3, 39, 40, 26, 2, 36, 37, 38]
  

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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