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

Submission ID: YE1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.39

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [54, 28, 22, 23, 18]
  Fragment all atoms: [54, 28, 89, 37, 22, 86, 42, 97, 23, 87, 55, 18, 85, 11, 79, 80, 52]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [11, 52, 58, 56, 59, 53, 12]
  Fragment all atoms: [11, 79, 80, 52, 58, 56, 59, 53, 12, 81, 82, 29, 1, 2, 24, 60, 61, 62, 63, 64, 65, 88]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [12, 29, 1]
  Fragment all atoms: [12, 81, 82, 53, 29, 2, 24, 63, 64, 65, 88, 27, 43, 98, 1, 60, 61, 62]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [12, 29, 24, 27]
  Fragment all atoms: [12, 81, 82, 53, 29, 1, 2, 60, 61, 62, 63, 64, 65, 24, 88, 43, 98, 27, 44, 33]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [12, 29]
  Fragment all atoms: [12, 81, 82, 53, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 29]
  Fragment all atoms: [1, 60, 61, 62, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 29]
  Fragment all atoms: [2, 63, 64, 65, 29]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [27, 24, 29]
  Fragment all atoms: [27, 44, 33, 24, 88, 43, 98, 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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