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

Submission ID: P2I
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.89

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [11, 9, 8, 10, 12, 13]
  Fragment all atoms: [11, 42, 19, 48, 9, 40, 17, 46, 8, 39, 16, 45, 10, 41, 18, 47, 12, 43, 20, 49, 13, 44, 26]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [3, 7, 4]
  Fragment all atoms: [3, 34, 35, 23, 7, 38, 25, 4, 36, 37, 24]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [3, 23, 5]
  Fragment all atoms: [3, 34, 35, 23, 5, 1, 28, 29, 30, 14]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [3, 7, 25, 6]
  Fragment all atoms: [3, 34, 35, 23, 7, 38, 4, 36, 37, 24, 25, 6, 2, 31, 32, 33, 15]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [4, 7, 3, 23, 5]
  Fragment all atoms: [4, 36, 37, 24, 7, 38, 25, 3, 34, 35, 23, 5, 1, 28, 29, 30, 14]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 143.16
  Fragment main chain atoms: [5, 23, 3, 7, 25, 6]
  Fragment all atoms: [5, 1, 28, 29, 30, 14, 23, 3, 34, 35, 7, 38, 4, 36, 37, 24, 25, 6, 2, 31, 32, 33, 15]
  

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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