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

Submission ID: C7G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₅H₈O₅
  Fragment probability: 1.00
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [55, 25, 17, 14, 9]
  Fragment all atoms: [55, 25, 84, 56, 17, 80, 40, 93, 14, 77, 37, 90, 9, 74, 2, 65, 66, 52]
  

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [15, 10, 54, 24, 18]
  Fragment all atoms: [15, 78, 38, 91, 10, 75, 3, 67, 68, 50, 54, 24, 83, 35, 18, 81, 56]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [13, 16, 23, 53, 8]
  Fragment all atoms: [13, 76, 36, 89, 16, 79, 39, 92, 23, 82, 34, 53, 8, 73, 1, 63, 64, 51]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [1, 51, 61, 58, 62, 52, 2]
  Fragment all atoms: [1, 63, 64, 51, 61, 58, 62, 52, 2, 65, 66]
  

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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