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

Submission ID: 7BQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₁₀H₁₄N₂O₆
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [19, 11, 32, 53, 29, 24, 15, 89, 1, 34, 41, 78, 42, 93]
  Fragment all atoms: [19, 11, 70, 71, 32, 31, 50, 51, 99, 38, 53, 29, 87, 25, 83, 20, 79, 45, 95, 24, 82, 15, 89, 1, 54, 55, 56, 34, 41, 78, 42, 93]
  

• C₈H₁₅O₅
  Fragment probability: 1.00
  Fragment mass: 177.17460000000005
  Fragment main chain atoms: [26, 28, 27, 22, 52, 21, 46, 84, 96, 48, 86, 98, 47, 85, 97]
  Fragment all atoms: [26, 28, 27, 22, 81, 14, 75, 76, 40, 92, 52, 21, 80, 7, 62, 63, 8, 64, 65, 46, 84, 96, 48, 86, 98, 47, 85, 97]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [13, 20]
  Fragment all atoms: [13, 73, 74, 39, 91, 20, 79, 43, 94]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [13, 20, 25]
  Fragment all atoms: [13, 73, 74, 39, 91, 20, 79, 43, 94, 25, 83, 45, 95]
  

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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