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

Submission ID: PGF
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₈H₁₇O₄
  Fragment probability: 0.72
  Fragment mass: 177.2175
  Fragment main chain atoms: [3, 11, 6, 7, 13, 9, 8, 12, 5, 4]
  Fragment all atoms: [3, 20, 21, 1, 14, 15, 16, 11, 6, 26, 27, 7, 28, 29, 13, 9, 32, 33, 8, 30, 31, 12, 5, 24, 25, 4, 22, 23, 10]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 89.11269999999999
  Fragment main chain atoms: [3, 11, 6]
  Fragment all atoms: [3, 20, 21, 1, 14, 15, 16, 11, 6, 26, 27, 7, 28, 29, 13]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [3, 11, 6, 7, 13, 9, 8]
  Fragment all atoms: [3, 20, 21, 1, 14, 15, 16, 11, 6, 26, 27, 7, 28, 29, 13, 9, 32, 33, 8, 30, 31, 12]
  

• C₉H₂₀O₄
  Fragment probability: 0.67
  Fragment mass: 192.2519
  Fragment main chain atoms: [3, 11, 6, 7, 13, 9, 8, 12, 5, 4, 10, 2]
  Fragment all atoms: [3, 20, 21, 1, 14, 15, 16, 11, 6, 26, 27, 7, 28, 29, 13, 9, 32, 33, 8, 30, 31, 12, 5, 24, 25, 4, 22, 23, 10, 2, 17, 18, 19]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [4, 5, 12, 8, 9, 13, 7, 6]
  Fragment all atoms: [4, 22, 23, 10, 5, 24, 25, 12, 8, 30, 31, 9, 32, 33, 13, 7, 28, 29, 6, 26, 27, 11]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [4, 5, 12, 8]
  Fragment all atoms: [4, 22, 23, 10, 5, 24, 25, 12, 8, 30, 31, 9, 32, 33, 13]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [4, 10, 2]
  Fragment all atoms: [4, 22, 23, 5, 24, 25, 12, 10, 2, 17, 18, 19]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 7, 13, 9, 8]
  Fragment all atoms: [6, 26, 27, 11, 7, 28, 29, 13, 9, 32, 33, 8, 30, 31, 12]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [6, 7, 13, 9, 8, 12, 5, 4, 10, 2]
  Fragment all atoms: [6, 26, 27, 11, 7, 28, 29, 13, 9, 32, 33, 8, 30, 31, 12, 5, 24, 25, 4, 22, 23, 10, 2, 17, 18, 19]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [8, 12, 5, 4, 10, 2]
  Fragment all atoms: [8, 30, 31, 9, 32, 33, 13, 12, 5, 24, 25, 4, 22, 23, 10, 2, 17, 18, 19]
  

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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