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

Submission ID: LYB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [26, 14, 10, 21, 33]
  Fragment all atoms: [26, 47, 48, 96, 14, 81, 82, 10, 73, 74, 21, 86, 40, 33, 55, 56, 99]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [31, 19, 38, 23, 11, 7, 20, 32]
  Fragment all atoms: [31, 51, 52, 97, 19, 84, 8, 69, 70, 12, 77, 78, 38, 23, 44, 11, 75, 76, 7, 67, 68, 20, 85, 39, 32, 53, 54, 98]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [31, 19, 8, 12, 24, 40, 21, 33]
  Fragment all atoms: [31, 51, 52, 97, 19, 84, 38, 8, 69, 70, 12, 77, 78, 24, 45, 40, 21, 86, 10, 73, 74, 14, 81, 82, 33, 55, 56, 99]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [32, 20, 39, 25, 13, 9, 22, 34]
  Fragment all atoms: [32, 53, 54, 98, 20, 85, 7, 67, 68, 11, 75, 76, 39, 25, 46, 13, 79, 80, 9, 71, 72, 22, 87, 41, 34, 57, 58, 100]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [34, 22, 41, 29]
  Fragment all atoms: [34, 57, 58, 100, 22, 87, 9, 71, 72, 13, 79, 80, 41, 29, 49]
  

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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