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

Submission ID: 3P9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₁₅O₃
  Fragment probability: 0.68
  Fragment mass: 177.2175
  Fragment main chain atoms: [4, 8, 13, 6, 9, 12, 5]
  Fragment all atoms: [4, 23, 24, 10, 32, 8, 30, 2, 17, 18, 19, 13, 6, 27, 28, 9, 31, 3, 20, 21, 22, 12, 5, 25, 26]
  

• C₄H₉O₂
  Fragment probability: 0.69
  Fragment mass: 118.13069999999999
  Fragment main chain atoms: [4, 8, 13, 6]
  Fragment all atoms: [4, 23, 24, 10, 32, 8, 30, 2, 17, 18, 19, 13, 6, 27, 28]
  

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

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [4, 8, 2]
  Fragment all atoms: [4, 23, 24, 10, 32, 8, 30, 13, 2, 17, 18, 19]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.16509999999997
  Fragment main chain atoms: [4, 8, 13, 6, 9, 3]
  Fragment all atoms: [4, 23, 24, 10, 32, 8, 30, 2, 17, 18, 19, 13, 6, 27, 28, 9, 31, 12, 3, 20, 21, 22]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 118.1307
  Fragment main chain atoms: [5, 12, 9, 6]
  Fragment all atoms: [5, 25, 26, 12, 9, 31, 3, 20, 21, 22, 6, 27, 28, 13]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [5, 7, 1]
  Fragment all atoms: [5, 25, 26, 12, 7, 29, 11, 33, 1, 14, 15, 16]
  

• C₆H₁₃O₃
  Fragment probability: 0.71
  Fragment mass: 133.1651
  Fragment main chain atoms: [6, 9, 12, 5, 7, 1]
  Fragment all atoms: [6, 27, 28, 13, 9, 31, 3, 20, 21, 22, 12, 5, 25, 26, 7, 29, 11, 33, 1, 14, 15, 16]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [6, 9, 3]
  Fragment all atoms: [6, 27, 28, 13, 9, 31, 12, 3, 20, 21, 22]
  

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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