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

Submission ID: HD4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.86

List of identified carbohydrate fragments:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [13, 27, 8, 11, 12, 9, 5, 46, 1, 14, 17, 43, 20, 51, 44, 21, 52]
  Fragment all atoms: [13, 45, 26, 27, 8, 40, 3, 34, 35, 16, 48, 11, 12, 9, 41, 5, 46, 1, 29, 30, 31, 14, 17, 43, 20, 51, 44, 21, 52]
  

• C₅H₁₀O₅
  Fragment probability: 1.00
  Fragment mass: 150.12950000000004
  Fragment main chain atoms: [2, 7, 10, 6, 4]
  Fragment all atoms: [2, 32, 33, 15, 47, 7, 39, 26, 10, 42, 19, 50, 6, 38, 18, 49, 4, 36, 37, 25]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 74.0783
  Fragment main chain atoms: [2, 7]
  Fragment all atoms: [2, 32, 33, 15, 47, 7, 39, 26]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 7, 10]
  Fragment all atoms: [2, 32, 33, 15, 47, 7, 39, 26, 10, 42, 6, 38, 4, 36, 37, 18, 49, 19, 50]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [4, 6, 10]
  Fragment all atoms: [4, 36, 37, 25, 6, 38, 18, 49, 10, 42, 19, 50]
  

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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