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

Submission ID: PG5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [3, 5, 11, 7, 8, 12, 6, 4]
  Fragment all atoms: [3, 19, 20, 9, 5, 23, 24, 11, 7, 27, 28, 8, 29, 30, 12, 6, 25, 26, 4, 21, 22, 10]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [3, 5, 11, 7]
  Fragment all atoms: [3, 19, 20, 9, 5, 23, 24, 11, 7, 27, 28, 8, 29, 30, 12]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [3, 9, 1]
  Fragment all atoms: [3, 19, 20, 5, 23, 24, 11, 9, 1, 13, 14, 15]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [3, 5, 11, 7, 8, 12, 6, 4, 10, 2]
  Fragment all atoms: [3, 19, 20, 9, 5, 23, 24, 11, 7, 27, 28, 8, 29, 30, 12, 6, 25, 26, 4, 21, 22, 10, 2, 16, 17, 18]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [4, 6, 12, 8, 7]
  Fragment all atoms: [4, 21, 22, 10, 6, 25, 26, 12, 8, 29, 30, 7, 27, 28, 11]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [4, 6, 12, 8, 7, 11, 5, 3, 9, 1]
  Fragment all atoms: [4, 21, 22, 10, 6, 25, 26, 12, 8, 29, 30, 7, 27, 28, 11, 5, 23, 24, 3, 19, 20, 9, 1, 13, 14, 15]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [7, 11, 5, 3, 9, 1]
  Fragment all atoms: [7, 27, 28, 8, 29, 30, 12, 11, 5, 23, 24, 3, 19, 20, 9, 1, 13, 14, 15]
  

• C₈H₁₈O₄
  Fragment probability: 0.69
  Fragment mass: 178.2254
  Fragment main chain atoms: [1, 9, 3, 5, 11, 7, 8, 12, 6, 4, 10, 2]
  Fragment all atoms: [1, 13, 14, 15, 9, 3, 19, 20, 5, 23, 24, 11, 7, 27, 28, 8, 29, 30, 12, 6, 25, 26, 4, 21, 22, 10, 2, 16, 17, 18]
  

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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