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

Submission ID: PAI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₈H₁₇N₁O₇
  Fragment probability: 0.85
  Fragment mass: 267.25560000000013
  Fragment main chain atoms: [3, 6, 9, 8, 5, 1, 10, 2, 7]
  Fragment all atoms: [3, 30, 31, 23, 6, 35, 12, 40, 9, 38, 16, 44, 8, 37, 15, 43, 5, 34, 11, 39, 1, 26, 27, 10, 2, 28, 29, 7, 36, 13, 14, 41, 42]
  

• C₆H₁₂N₁O₅
  Fragment probability: 0.85
  Fragment mass: 161.15540000000001
  Fragment main chain atoms: [3, 6, 9, 8, 5]
  Fragment all atoms: [3, 30, 31, 23, 6, 35, 12, 40, 9, 38, 16, 44, 8, 37, 15, 43, 5, 34, 1, 26, 27, 10, 11, 39]
  

• C₆H₁₂O₅
  Fragment probability: 0.92
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [3, 6, 9, 8]
  Fragment all atoms: [3, 30, 31, 23, 6, 35, 12, 40, 9, 38, 16, 44, 8, 37, 5, 34, 1, 26, 27, 11, 39, 15, 43]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [3, 6, 9]
  Fragment all atoms: [3, 30, 31, 23, 6, 35, 12, 40, 9, 38, 16, 44]
  

• C₄H₉N₁O₃
  Fragment probability: 0.72
  Fragment mass: 160.1706
  Fragment main chain atoms: [7, 2, 10, 1, 5]
  Fragment all atoms: [7, 36, 13, 14, 41, 42, 2, 28, 29, 10, 1, 26, 27, 5, 34, 11, 39]
  

• C₅H₁₁N₁O₄
  Fragment probability: 0.77
  Fragment mass: 190.19650000000004
  Fragment main chain atoms: [7, 2, 10, 1, 5, 8]
  Fragment all atoms: [7, 36, 13, 14, 41, 42, 2, 28, 29, 10, 1, 26, 27, 5, 34, 11, 39, 8, 37, 15, 43]
  

• C₈H₁₇N₁O₆
  Fragment probability: 0.79
  Fragment mass: 220.22240000000008
  Fragment main chain atoms: [7, 2, 10, 1, 5, 8, 9]
  Fragment all atoms: [7, 36, 13, 14, 41, 42, 2, 28, 29, 10, 1, 26, 27, 5, 34, 11, 39, 8, 37, 15, 43, 9, 38, 6, 35, 3, 30, 31, 12, 40, 16, 44]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [5, 8]
  Fragment all atoms: [5, 34, 1, 26, 27, 10, 11, 39, 8, 37, 15, 43]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [5, 8, 9]
  Fragment all atoms: [5, 34, 1, 26, 27, 10, 11, 39, 8, 37, 15, 43, 9, 38, 6, 35, 3, 30, 31, 12, 40, 16, 44]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [8, 9]
  Fragment all atoms: [8, 37, 5, 34, 1, 26, 27, 11, 39, 15, 43, 9, 38, 6, 35, 3, 30, 31, 12, 40, 16, 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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