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

Submission ID: LPP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.32

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [31, 33, 32]
  Fragment all atoms: [31, 107, 108, 41, 33, 111, 43, 32, 109, 110, 42]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [31, 41, 34]
  Fragment all atoms: [31, 107, 108, 41, 34, 29, 103, 104, 27, 99, 100, 36]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [31, 33, 43, 35]
  Fragment all atoms: [31, 107, 108, 41, 33, 111, 32, 109, 110, 42, 43, 35, 30, 105, 106, 28, 101, 102, 37]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [32, 33, 31, 41, 34]
  Fragment all atoms: [32, 109, 110, 42, 33, 111, 43, 31, 107, 108, 41, 34, 29, 103, 104, 27, 99, 100, 36]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [34, 41, 31, 33, 43, 35]
  Fragment all atoms: [34, 29, 103, 104, 27, 99, 100, 36, 41, 31, 107, 108, 33, 111, 32, 109, 110, 42, 43, 35, 30, 105, 106, 28, 101, 102, 37]
  

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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