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

Submission ID: JU1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [58, 57, 59, 54, 71, 60, 176, 68, 184, 175, 67, 183]
  Fragment all atoms: [58, 57, 59, 177, 69, 54, 173, 47, 165, 166, 63, 180, 71, 60, 178, 70, 176, 68, 184, 175, 67, 183]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [49, 52, 56, 53]
  Fragment all atoms: [49, 169, 170, 70, 52, 171, 62, 56, 174, 66, 182, 53, 172, 41, 157, 158, 39, 153, 154, 64, 181]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [49, 52, 56]
  Fragment all atoms: [49, 169, 170, 70, 52, 171, 62, 56, 174, 66, 182]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.12459999999999
  Fragment main chain atoms: [3, 61]
  Fragment all atoms: [3, 78, 79, 80, 61]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.12459999999999
  Fragment main chain atoms: [4, 61]
  Fragment all atoms: [4, 81, 82, 83, 61]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.12459999999999
  Fragment main chain atoms: [5, 61]
  Fragment all atoms: [5, 84, 85, 86, 61]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [53, 56]
  Fragment all atoms: [53, 172, 41, 157, 158, 39, 153, 154, 64, 181, 56, 174, 52, 171, 49, 169, 170, 62, 66, 182]
  

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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