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

Submission ID: MS1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.39

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [26, 25, 20, 56, 30]
  Fragment all atoms: [26, 78, 46, 88, 25, 77, 45, 87, 20, 76, 12, 72, 73, 55, 56, 30, 79, 41]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [22, 10, 7, 18, 31]
  Fragment all atoms: [22, 44, 43, 86, 10, 68, 69, 7, 64, 65, 18, 75, 37, 31, 50, 51, 89]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [31, 18, 37, 28]
  Fragment all atoms: [31, 50, 51, 89, 18, 75, 7, 64, 65, 10, 68, 69, 37, 28, 48]
  

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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