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

Submission ID: CA3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [60, 35, 29, 30, 25]
  Fragment all atoms: [60, 35, 108, 45, 29, 105, 48, 115, 30, 106, 61, 25, 104, 18, 98, 99, 58]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [18, 58, 64, 62, 65, 59, 19]
  Fragment all atoms: [18, 98, 99, 58, 64, 62, 65, 59, 19, 100, 101, 36, 1, 2, 31, 67, 68, 69, 70, 71, 72, 107]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [19, 36, 1]
  Fragment all atoms: [19, 100, 101, 59, 36, 2, 31, 70, 71, 72, 107, 34, 49, 116, 1, 67, 68, 69]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [19, 36, 31, 34]
  Fragment all atoms: [19, 100, 101, 59, 36, 1, 2, 67, 68, 69, 70, 71, 72, 31, 107, 49, 116, 34, 50, 40]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [19, 36]
  Fragment all atoms: [19, 100, 101, 59, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 36]
  Fragment all atoms: [1, 67, 68, 69, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 36]
  Fragment all atoms: [2, 70, 71, 72, 36]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [34, 31, 36]
  Fragment all atoms: [34, 50, 40, 31, 107, 49, 116, 36]
  

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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