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

Submission ID: 2KQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [18, 17, 23, 49, 13]
  Fragment all atoms: [18, 83, 50, 17, 82, 36, 91, 23, 85, 32, 49, 13, 81, 9, 75, 76, 47]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 47, 53, 51, 54, 48, 10]
  Fragment all atoms: [9, 75, 76, 47, 53, 51, 54, 48, 10, 77, 78, 24, 19, 1, 2, 84, 56, 57, 58, 59, 60, 61]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 24, 1]
  Fragment all atoms: [10, 77, 78, 48, 24, 19, 2, 84, 22, 37, 92, 59, 60, 61, 1, 56, 57, 58]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 24, 19, 22]
  Fragment all atoms: [10, 77, 78, 48, 24, 1, 2, 56, 57, 58, 59, 60, 61, 19, 84, 37, 92, 22, 38, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 24]
  Fragment all atoms: [10, 77, 78, 48, 24]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 103.0963
  Fragment main chain atoms: [15, 8, 25, 3]
  Fragment all atoms: [15, 34, 35, 90, 8, 73, 74, 25, 39, 93, 3, 62, 63, 64]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 24]
  Fragment all atoms: [1, 56, 57, 58, 24]
  

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

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 24]
  Fragment all atoms: [22, 38, 28, 19, 84, 37, 92, 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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