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

Submission ID: 3PV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.97

List of identified carbohydrate fragments:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [13, 11, 8, 35, 19, 10, 6, 66, 1, 25, 22, 29, 57, 72, 55, 27, 70]
  Fragment all atoms: [13, 11, 8, 52, 4, 47, 48, 24, 68, 35, 19, 63, 38, 10, 54, 6, 66, 1, 39, 40, 41, 25, 22, 29, 57, 72, 55, 27, 70]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [12, 14, 15, 20, 36, 9, 28, 56, 71, 30, 58, 73, 59, 31, 74]
  Fragment all atoms: [12, 14, 15, 20, 64, 33, 36, 9, 53, 5, 49, 50, 34, 28, 56, 71, 30, 58, 73, 59, 31, 74]
  

• C₆H₉O₅
  Fragment probability: 1.00
  Fragment mass: 147.10580000000002
  Fragment main chain atoms: [16, 17, 37, 21, 18]
  Fragment all atoms: [16, 60, 32, 75, 17, 61, 7, 51, 3, 45, 46, 26, 69, 37, 21, 65, 34, 18, 62, 38]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [3, 7]
  Fragment all atoms: [3, 45, 46, 23, 67, 7, 51, 26, 69]
  

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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