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

Submission ID: 2SP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.29

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [35, 37, 36]
  Fragment all atoms: [35, 119, 120, 45, 37, 123, 47, 36, 121, 122, 46]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [35, 45, 38]
  Fragment all atoms: [35, 119, 120, 45, 38, 33, 115, 116, 31, 111, 112, 40]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [35, 37, 47, 39]
  Fragment all atoms: [35, 119, 120, 45, 37, 123, 36, 121, 122, 46, 47, 39, 34, 117, 118, 32, 113, 114, 41]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [36, 37, 35, 45, 38]
  Fragment all atoms: [36, 121, 122, 46, 37, 123, 47, 35, 119, 120, 45, 38, 33, 115, 116, 31, 111, 112, 40]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [38, 45, 35, 37, 47, 39]
  Fragment all atoms: [38, 33, 115, 116, 31, 111, 112, 40, 45, 35, 119, 120, 37, 123, 36, 121, 122, 46, 47, 39, 34, 117, 118, 32, 113, 114, 41]
  

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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