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

Submission ID: 3KK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [48, 22, 16, 17, 13]
  Fragment all atoms: [48, 22, 85, 32, 16, 82, 34, 90, 17, 83, 49, 13, 81, 9, 75, 76, 46]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 46, 52, 50, 53, 47, 10]
  Fragment all atoms: [9, 75, 76, 46, 52, 50, 53, 47, 10, 77, 78, 24, 1, 18, 2, 55, 56, 57, 84, 58, 59, 60]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 24, 1]
  Fragment all atoms: [10, 77, 78, 47, 24, 18, 2, 84, 21, 35, 91, 58, 59, 60, 1, 55, 56, 57]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 24, 18, 21]
  Fragment all atoms: [10, 77, 78, 47, 24, 1, 2, 55, 56, 57, 58, 59, 60, 18, 84, 35, 91, 21, 36, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 24]
  Fragment all atoms: [10, 77, 78, 47, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 24]
  Fragment all atoms: [1, 55, 56, 57, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 58, 59, 60, 24]
  

• C₄H₇O₂
  Fragment probability: 0.69
  Fragment mass: 70.0896
  Fragment main chain atoms: [3, 25, 4]
  Fragment all atoms: [3, 61, 62, 63, 25, 23, 37, 38, 92, 4, 64, 65, 66]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [21, 18, 24]
  Fragment all atoms: [21, 36, 28, 18, 84, 35, 91, 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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