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

Submission ID: FRE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [56, 30, 24, 25, 19]
  Fragment all atoms: [56, 30, 94, 38, 24, 91, 43, 101, 25, 92, 57, 19, 90, 12, 84, 85, 54]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [12, 54, 60, 58, 61, 55, 13]
  Fragment all atoms: [12, 84, 85, 54, 60, 58, 61, 55, 13, 86, 87, 31, 1, 2, 26, 63, 64, 65, 66, 67, 68, 93]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 31, 1]
  Fragment all atoms: [13, 86, 87, 55, 31, 2, 26, 66, 67, 68, 93, 29, 44, 102, 1, 63, 64, 65]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 31, 26, 29]
  Fragment all atoms: [13, 86, 87, 55, 31, 1, 2, 63, 64, 65, 66, 67, 68, 26, 93, 44, 102, 29, 45, 34]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 31]
  Fragment all atoms: [13, 86, 87, 55, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 31]
  Fragment all atoms: [1, 63, 64, 65, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 31]
  Fragment all atoms: [2, 66, 67, 68, 31]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [29, 26, 31]
  Fragment all atoms: [29, 45, 34, 26, 93, 44, 102, 31]
  

• C₃H₂O₁
  Fragment probability: 0.33
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [4, 5, 21]
  Fragment all atoms: [4, 72, 5, 73, 21, 41]
  

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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