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

Submission ID: CAJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [20, 19, 25, 49, 15]
  Fragment all atoms: [20, 86, 50, 19, 85, 36, 93, 25, 88, 33, 49, 15, 84, 11, 78, 79, 47]
  

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 71.0975
  Fragment main chain atoms: [4, 46, 17]
  Fragment all atoms: [4, 64, 65, 1, 55, 56, 57, 46, 17, 7, 70, 71, 5, 66, 67, 35]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [11, 47, 53, 51, 54, 48, 12]
  Fragment all atoms: [11, 78, 79, 47, 53, 51, 54, 48, 12, 80, 81, 26, 3, 21, 2, 61, 62, 63, 87, 58, 59, 60]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [12, 26, 2]
  Fragment all atoms: [12, 80, 81, 48, 26, 3, 21, 61, 62, 63, 87, 24, 37, 94, 2, 58, 59, 60]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [12, 26, 21, 24]
  Fragment all atoms: [12, 80, 81, 48, 26, 3, 2, 61, 62, 63, 58, 59, 60, 21, 87, 37, 94, 24, 38, 29]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [12, 26]
  Fragment all atoms: [12, 80, 81, 48, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 26]
  Fragment all atoms: [2, 58, 59, 60, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 26]
  Fragment all atoms: [3, 61, 62, 63, 26]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [24, 21, 26]
  Fragment all atoms: [24, 38, 29, 21, 87, 37, 94, 26]
  

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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