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

Submission ID: B31
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.82

List of identified carbohydrate fragments:

• C₅H₉O₅
  Fragment probability: 1.00
  Fragment mass: 149.12160000000003
  Fragment main chain atoms: [16, 14, 10, 36, 21]
  Fragment all atoms: [16, 59, 33, 79, 14, 57, 31, 77, 10, 53, 5, 47, 48, 27, 73, 36, 21, 63, 38]
  

• C₆H₉N₂O₄
  Fragment probability: 1.00
  Fragment mass: 177.17790000000005
  Fragment main chain atoms: [11, 15, 13, 9, 35, 20, 58, 32, 78, 30, 56, 76]
  Fragment all atoms: [11, 54, 25, 15, 13, 9, 52, 4, 45, 46, 23, 35, 20, 62, 37, 58, 32, 78, 30, 56, 76]
  

• C₆H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 159.1627
  Fragment main chain atoms: [3, 6, 17, 18, 12, 7]
  Fragment all atoms: [3, 43, 44, 6, 49, 24, 17, 60, 37, 18, 61, 38, 12, 55, 29, 75, 7, 50, 26]
  

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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