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

Submission ID: 9PK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.91

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [21, 23, 17, 14, 43, 26, 70, 39, 85, 66, 35, 81]
  Fragment all atoms: [21, 23, 72, 45, 17, 14, 63, 7, 55, 56, 32, 78, 43, 26, 75, 44, 70, 39, 85, 66, 35, 81]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [19, 18, 15, 12, 42, 25, 37, 68, 83, 67, 36, 82, 64, 33, 79]
  Fragment all atoms: [19, 18, 15, 12, 61, 5, 51, 52, 30, 76, 42, 25, 74, 45, 37, 68, 83, 67, 36, 82, 64, 33, 79]
  

• C₆H₁₀N₁O₅
  Fragment probability: 1.00
  Fragment mass: 176.14690000000004
  Fragment main chain atoms: [20, 22, 16, 13, 41, 24, 69, 38, 84, 34, 65, 80]
  Fragment all atoms: [20, 22, 71, 44, 16, 13, 62, 6, 53, 54, 31, 77, 41, 24, 73, 29, 69, 38, 84, 34, 65, 80]
  

• C₆H₆N₁O₁
  Fragment probability: 0.31
  Fragment mass: 82.0805
  Fragment main chain atoms: [8, 40, 9]
  Fragment all atoms: [8, 57, 58, 10, 4, 50, 27, 40, 9, 59, 60, 11, 2, 48]
  

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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