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

Submission ID: PII
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [40, 38, 37, 39, 41, 42]
  Fragment all atoms: [40, 129, 48, 135, 38, 127, 46, 133, 37, 126, 45, 132, 39, 128, 47, 134, 41, 130, 49, 136, 42, 131, 55]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [32, 34, 33]
  Fragment all atoms: [32, 121, 122, 52, 34, 125, 54, 33, 123, 124, 53]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [32, 52, 35]
  Fragment all atoms: [32, 121, 122, 52, 35, 30, 117, 118, 28, 113, 114, 43]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [32, 34, 54, 36]
  Fragment all atoms: [32, 121, 122, 52, 34, 125, 33, 123, 124, 53, 54, 36, 31, 119, 120, 29, 115, 116, 44]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [33, 34, 32, 52, 35]
  Fragment all atoms: [33, 123, 124, 53, 34, 125, 54, 32, 121, 122, 52, 35, 30, 117, 118, 28, 113, 114, 43]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [35, 52, 32, 34, 54, 36]
  Fragment all atoms: [35, 30, 117, 118, 28, 113, 114, 43, 52, 32, 121, 122, 34, 125, 33, 123, 124, 53, 54, 36, 31, 119, 120, 29, 115, 116, 44]
  

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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