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

Submission ID: CMK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.72

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [12, 11, 8, 33, 14]
  Fragment all atoms: [12, 50, 26, 60, 11, 49, 25, 59, 8, 47, 5, 43, 44, 32, 33, 14, 52, 20]
  

• C₈H₁₂O₇
  Fragment probability: 1.00
  Fragment mass: 190.15030000000004
  Fragment main chain atoms: [3, 6, 10, 13, 34, 17, 22, 45, 56, 24, 48, 58]
  Fragment all atoms: [3, 39, 40, 6, 10, 13, 51, 7, 46, 4, 41, 42, 23, 57, 34, 17, 15, 27, 28, 61, 35, 22, 45, 56, 24, 48, 58]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [4, 7]
  Fragment all atoms: [4, 41, 42, 21, 55, 7, 46, 23, 57]
  

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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