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

Submission ID: SXN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [56, 57, 58, 59, 69, 53, 155, 65, 160, 66, 156, 161, 67, 157, 162]
  Fragment all atoms: [56, 57, 58, 59, 158, 70, 69, 53, 153, 43, 150, 151, 68, 155, 65, 160, 66, 156, 161, 67, 157, 162]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 84.0732
  Fragment main chain atoms: [40, 54, 63]
  Fragment all atoms: [40, 145, 38, 143, 49, 54, 154, 61, 12, 11, 104, 105, 106, 101, 102, 103, 70, 63, 159]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [43, 68, 55]
  Fragment all atoms: [43, 150, 151, 68, 55, 36, 140, 141, 21, 123, 124, 64]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 45]
  Fragment all atoms: [3, 77, 78, 79, 45]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [4, 46]
  Fragment all atoms: [4, 80, 81, 82, 46]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [5, 47]
  Fragment all atoms: [5, 83, 84, 85, 47]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [6, 48]
  Fragment all atoms: [6, 86, 87, 88, 48]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [7, 49]
  Fragment all atoms: [7, 89, 90, 91, 49]
  

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 72.1054
  Fragment main chain atoms: [11, 61, 12]
  Fragment all atoms: [11, 101, 102, 103, 61, 54, 154, 40, 145, 63, 159, 70, 12, 104, 105, 106]
  

• C₃H₆O₁
  Fragment probability: 0.67
  Fragment mass: 72.1054
  Fragment main chain atoms: [11, 61]
  Fragment all atoms: [11, 101, 102, 103, 61, 12, 104, 105, 106, 70]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 110.15330000000002
  Fragment main chain atoms: [61, 54, 40, 38]
  Fragment all atoms: [61, 12, 11, 104, 105, 106, 101, 102, 103, 70, 54, 154, 63, 159, 40, 145, 38, 143]
  

• C₄H₄O₁
  Fragment probability: 0.38
  Fragment mass: 68.0738
  Fragment main chain atoms: [38, 40]
  Fragment all atoms: [38, 143, 40, 145, 54, 154, 61, 63, 159]
  

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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