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

Submission ID: CW1
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:

• C₁₁H₁₅O₅
  Fragment probability: 1.00
  Fragment mass: 186.1616
  Fragment main chain atoms: [28, 44, 30, 32, 46, 34]
  Fragment all atoms: [28, 93, 26, 91, 29, 94, 37, 97, 44, 30, 95, 45, 32, 12, 5, 76, 77, 13, 78, 79, 59, 60, 61, 46, 34, 23, 89, 15, 81, 82, 42]
  

• C₆H₇O₇
  Fragment probability: 1.00
  Fragment mass: 191.11530000000005
  Fragment main chain atoms: [26, 28, 34, 23, 42, 29, 37, 91, 97]
  Fragment all atoms: [26, 28, 93, 44, 34, 45, 46, 23, 89, 15, 81, 82, 39, 42, 29, 94, 43, 37, 91, 97]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 74.0783
  Fragment main chain atoms: [16, 40, 7]
  Fragment all atoms: [16, 83, 84, 33, 22, 11, 74, 75, 38, 98, 40, 7, 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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