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

Submission ID: PDJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 179.23680000000004
  Fragment main chain atoms: [31, 35, 33, 45, 34, 36, 32]
  Fragment all atoms: [31, 108, 109, 40, 120, 35, 116, 39, 33, 112, 113, 45, 34, 114, 115, 36, 117, 44, 32, 110, 111, 43]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [32, 43, 37]
  Fragment all atoms: [32, 110, 111, 43, 37, 29, 104, 105, 27, 100, 101, 41]
  

• C₆H₉O₃
  Fragment probability: 0.62
  Fragment mass: 99.10759999999999
  Fragment main chain atoms: [32, 36, 44, 38]
  Fragment all atoms: [32, 110, 111, 43, 36, 117, 34, 114, 115, 44, 38, 30, 106, 107, 28, 102, 103, 42]
  

• C₉H₁₃O₄
  Fragment probability: 0.58
  Fragment mass: 125.1448
  Fragment main chain atoms: [37, 43, 32, 36, 44, 38]
  Fragment all atoms: [37, 29, 104, 105, 27, 100, 101, 41, 43, 32, 110, 111, 36, 117, 34, 114, 115, 44, 38, 30, 106, 107, 28, 102, 103, 42]
  

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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