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

Submission ID: TRT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.72

List of identified carbohydrate fragments:

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [11, 12, 23, 13]
  Fragment all atoms: [11, 48, 49, 22, 12, 50, 51, 23, 13, 52, 53, 14, 54, 55, 24]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [11, 12, 23, 13, 14, 24, 15]
  Fragment all atoms: [11, 48, 49, 22, 12, 50, 51, 23, 13, 52, 53, 14, 54, 55, 24, 15, 56, 57, 16, 58, 59, 25]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [11, 22, 6]
  Fragment all atoms: [11, 48, 49, 12, 50, 51, 23, 22, 6, 41, 42, 43]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [13, 14, 24, 15]
  Fragment all atoms: [13, 52, 53, 23, 14, 54, 55, 24, 15, 56, 57, 16, 58, 59, 25]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [13, 23, 12, 11, 22, 6]
  Fragment all atoms: [13, 52, 53, 14, 54, 55, 24, 23, 12, 50, 51, 11, 48, 49, 22, 6, 41, 42, 43]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [15, 24, 14, 13, 23, 12, 11, 22, 6]
  Fragment all atoms: [15, 56, 57, 16, 58, 59, 25, 24, 14, 54, 55, 13, 52, 53, 23, 12, 50, 51, 11, 48, 49, 22, 6, 41, 42, 43]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [1, 20]
  Fragment all atoms: [1, 26, 27, 28, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [2, 20]
  Fragment all atoms: [2, 29, 30, 31, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [3, 20]
  Fragment all atoms: [3, 32, 33, 34, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 68.1167
  Fragment main chain atoms: [4, 21]
  Fragment all atoms: [4, 35, 36, 37, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 68.1167
  Fragment main chain atoms: [5, 21]
  Fragment all atoms: [5, 38, 39, 40, 21]
  

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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