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

Submission ID: PIO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [20, 21, 24, 25, 22, 23]
  Fragment all atoms: [20, 83, 28, 89, 21, 84, 29, 90, 24, 87, 42, 25, 88, 43, 22, 85, 30, 91, 23, 86, 44]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [15, 17, 16]
  Fragment all atoms: [15, 78, 79, 39, 17, 82, 41, 16, 80, 81, 40]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [15, 39, 18]
  Fragment all atoms: [15, 78, 79, 39, 18, 13, 74, 75, 11, 70, 71, 26]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [15, 17, 41, 19]
  Fragment all atoms: [15, 78, 79, 39, 17, 82, 16, 80, 81, 40, 41, 19, 14, 76, 77, 12, 72, 73, 27]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [16, 17, 15, 39, 18]
  Fragment all atoms: [16, 80, 81, 40, 17, 82, 41, 15, 78, 79, 39, 18, 13, 74, 75, 11, 70, 71, 26]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [18, 39, 15, 17, 41, 19]
  Fragment all atoms: [18, 13, 74, 75, 11, 70, 71, 26, 39, 15, 78, 79, 17, 82, 16, 80, 81, 40, 41, 19, 14, 76, 77, 12, 72, 73, 27]
  

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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