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

Submission ID: 4CA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [50, 27, 21, 22, 18]
  Fragment all atoms: [50, 27, 87, 35, 21, 84, 38, 93, 22, 85, 51, 18, 83, 11, 75, 76, 48]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [11, 48, 54, 52, 55, 49, 13]
  Fragment all atoms: [11, 75, 76, 48, 54, 52, 55, 49, 13, 79, 80, 28, 1, 2, 23, 57, 58, 59, 60, 61, 62, 86]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 28, 1]
  Fragment all atoms: [13, 79, 80, 49, 28, 2, 23, 60, 61, 62, 86, 26, 39, 94, 1, 57, 58, 59]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 28, 23, 26]
  Fragment all atoms: [13, 79, 80, 49, 28, 1, 2, 57, 58, 59, 60, 61, 62, 23, 86, 39, 94, 26, 40, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 28]
  Fragment all atoms: [13, 79, 80, 49, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 28]
  Fragment all atoms: [1, 57, 58, 59, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 28]
  Fragment all atoms: [2, 60, 61, 62, 28]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [26, 23, 28]
  Fragment all atoms: [26, 40, 31, 23, 86, 39, 94, 28]
  

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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