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

Submission ID: 93P
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.33

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [30, 29, 35, 64, 24]
  Fragment all atoms: [30, 111, 65, 29, 110, 50, 120, 35, 113, 46, 64, 24, 109, 18, 102, 103, 62]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [18, 62, 68, 66, 69, 63, 19]
  Fragment all atoms: [18, 102, 103, 62, 68, 66, 69, 63, 19, 104, 105, 37, 1, 2, 31, 71, 72, 73, 74, 75, 76, 112]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [19, 37, 1]
  Fragment all atoms: [19, 104, 105, 63, 37, 2, 31, 74, 75, 76, 112, 34, 51, 121, 1, 71, 72, 73]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [19, 37, 31, 34]
  Fragment all atoms: [19, 104, 105, 63, 37, 1, 2, 71, 72, 73, 74, 75, 76, 31, 112, 51, 121, 34, 52, 40]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [19, 37]
  Fragment all atoms: [19, 104, 105, 63, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 37]
  Fragment all atoms: [1, 71, 72, 73, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 37]
  Fragment all atoms: [2, 74, 75, 76, 37]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [34, 31, 37]
  Fragment all atoms: [34, 52, 40, 31, 112, 51, 121, 37]
  

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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