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

Submission ID: KGJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [17, 16, 23, 50, 13]
  Fragment all atoms: [17, 81, 51, 16, 80, 35, 89, 23, 83, 32, 50, 13, 79, 8, 73, 74, 48]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 48, 54, 52, 55, 49, 9]
  Fragment all atoms: [8, 73, 74, 48, 54, 52, 55, 49, 9, 75, 76, 24, 18, 2, 3, 82, 59, 60, 61, 62, 63, 64]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [9, 24, 2]
  Fragment all atoms: [9, 75, 76, 49, 24, 18, 3, 82, 22, 36, 90, 62, 63, 64, 2, 59, 60, 61]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 24, 18, 22]
  Fragment all atoms: [9, 75, 76, 49, 24, 2, 3, 59, 60, 61, 62, 63, 64, 18, 82, 36, 90, 22, 38, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [9, 24]
  Fragment all atoms: [9, 75, 76, 49, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.0552
  Fragment main chain atoms: [1, 12]
  Fragment all atoms: [1, 56, 57, 58, 12]
  

• C₃H₃N₂O₁
  Fragment probability: 0.31
  Fragment mass: 69.0619
  Fragment main chain atoms: [1, 12, 21]
  Fragment all atoms: [1, 56, 57, 58, 12, 33, 21, 37, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 59, 60, 61, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 62, 63, 64, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 18, 24]
  Fragment all atoms: [22, 38, 27, 18, 82, 36, 90, 24]
  

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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