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

Submission ID: LYX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [22, 21, 28, 56, 18]
  Fragment all atoms: [22, 98, 57, 21, 97, 41, 108, 28, 100, 39, 56, 18, 96, 12, 88, 89, 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, 88, 89, 54, 60, 58, 61, 55, 13, 90, 91, 30, 2, 3, 23, 66, 67, 68, 69, 70, 71, 99]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 30, 2]
  Fragment all atoms: [13, 90, 91, 55, 30, 3, 23, 69, 70, 71, 99, 27, 42, 109, 2, 66, 67, 68]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 30, 23, 27]
  Fragment all atoms: [13, 90, 91, 55, 30, 2, 3, 66, 67, 68, 69, 70, 71, 23, 99, 42, 109, 27, 44, 35]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 30]
  Fragment all atoms: [13, 90, 91, 55, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 30]
  Fragment all atoms: [2, 66, 67, 68, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 30]
  Fragment all atoms: [3, 69, 70, 71, 30]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [27, 23, 30]
  Fragment all atoms: [27, 44, 35, 23, 99, 42, 109, 30]
  

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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