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

Submission ID: 0FQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.40

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [23, 22, 28, 51, 19]
  Fragment all atoms: [23, 87, 52, 22, 86, 39, 94, 28, 89, 36, 51, 19, 85, 12, 77, 78, 49]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [12, 49, 55, 53, 56, 50, 14]
  Fragment all atoms: [12, 77, 78, 49, 55, 53, 56, 50, 14, 81, 82, 29, 1, 2, 24, 58, 59, 60, 61, 62, 63, 88]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 29, 1]
  Fragment all atoms: [14, 81, 82, 50, 29, 2, 24, 61, 62, 63, 88, 27, 40, 95, 1, 58, 59, 60]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [14, 29, 24, 27]
  Fragment all atoms: [14, 81, 82, 50, 29, 1, 2, 58, 59, 60, 61, 62, 63, 24, 88, 40, 95, 27, 41, 32]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 29]
  Fragment all atoms: [14, 81, 82, 50, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 29]
  Fragment all atoms: [1, 58, 59, 60, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 29]
  Fragment all atoms: [2, 61, 62, 63, 29]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [27, 24, 29]
  Fragment all atoms: [27, 41, 32, 24, 88, 40, 95, 29]
  

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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