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

Submission ID: KR0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [20, 17, 21]
  Fragment all atoms: [20, 68, 69, 26, 17, 62, 63, 21, 70, 71, 27]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 70.0896
  Fragment main chain atoms: [20, 26, 22]
  Fragment all atoms: [20, 68, 69, 17, 62, 63, 21, 70, 71, 26, 22, 18, 64, 65, 15, 58, 59, 24]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 100.1155
  Fragment main chain atoms: [20, 17, 21, 27, 23]
  Fragment all atoms: [20, 68, 69, 26, 17, 62, 63, 21, 70, 71, 27, 23, 19, 66, 67, 16, 60, 61, 25]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 100.1155
  Fragment main chain atoms: [21, 17, 20, 26, 22]
  Fragment all atoms: [21, 70, 71, 27, 17, 62, 63, 20, 68, 69, 26, 22, 18, 64, 65, 15, 58, 59, 24]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 70.0896
  Fragment main chain atoms: [21, 27, 23]
  Fragment all atoms: [21, 70, 71, 17, 62, 63, 20, 68, 69, 27, 23, 19, 66, 67, 16, 60, 61, 25]
  

• C₉H₁₄O₄
  Fragment probability: 0.61
  Fragment mass: 126.1527
  Fragment main chain atoms: [22, 26, 20, 17, 21, 27, 23]
  Fragment all atoms: [22, 18, 64, 65, 15, 58, 59, 24, 26, 20, 68, 69, 17, 62, 63, 21, 70, 71, 27, 23, 19, 66, 67, 16, 60, 61, 25]
  

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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