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

Submission ID: 8QZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.31

List of identified carbohydrate fragments:

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 146.1639
  Fragment main chain atoms: [19, 54, 22, 23, 55, 21, 20]
  Fragment all atoms: [19, 93, 94, 18, 91, 92, 48, 54, 22, 99, 100, 23, 101, 102, 55, 21, 97, 98, 20, 95, 96, 51]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [19, 54, 22]
  Fragment all atoms: [19, 93, 94, 18, 91, 92, 48, 54, 22, 99, 100, 23, 101, 102, 55]
  

• C₇H₁₅N₁O₃
  Fragment probability: 0.63
  Fragment mass: 161.1983
  Fragment main chain atoms: [19, 54, 22, 23, 55, 21, 20, 51, 3]
  Fragment all atoms: [19, 93, 94, 18, 91, 92, 48, 54, 22, 99, 100, 23, 101, 102, 55, 21, 97, 98, 20, 95, 96, 51, 3, 62, 63, 64]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [20, 21, 55, 23, 22]
  Fragment all atoms: [20, 95, 96, 51, 21, 97, 98, 55, 23, 101, 102, 22, 99, 100, 54]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 73.0704
  Fragment main chain atoms: [26, 52, 4]
  Fragment all atoms: [26, 105, 106, 35, 49, 46, 52, 4, 65, 66, 67]
  

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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