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

Submission ID: FIX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₈O₇
  Fragment probability: 0.84
  Fragment mass: 192.12320000000005
  Fragment main chain atoms: [1, 2, 3, 4, 5, 6]
  Fragment all atoms: [1, 14, 7, 2, 8, 3, 15, 9, 18, 4, 16, 10, 19, 5, 17, 11, 20, 6, 12, 13, 21]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 14, 7, 2, 8]
  

• C₃H₃O₃
  Fragment probability: 0.95
  Fragment mass: 100.07260000000002
  Fragment main chain atoms: [1, 2, 3]
  Fragment all atoms: [1, 14, 7, 2, 8, 3, 15, 9, 18]
  

• C₄H₅O₄
  Fragment probability: 0.96
  Fragment mass: 130.09850000000003
  Fragment main chain atoms: [1, 2, 3, 4]
  Fragment all atoms: [1, 14, 7, 2, 8, 3, 15, 9, 18, 4, 16, 10, 19]
  

• C₅H₇O₆
  Fragment probability: 0.86
  Fragment mass: 176.12380000000005
  Fragment main chain atoms: [6, 5, 4, 3, 2]
  Fragment all atoms: [6, 12, 13, 21, 5, 17, 11, 20, 4, 16, 10, 19, 3, 15, 9, 18, 2, 8]
  

• C₆H₈O₆
  Fragment probability: 0.97
  Fragment mass: 146.0979
  Fragment main chain atoms: [6, 5, 4, 3]
  Fragment all atoms: [6, 12, 13, 21, 5, 17, 11, 20, 4, 16, 10, 19, 3, 15, 2, 1, 14, 8, 9, 18]
  

• C₅H₇O₅
  Fragment probability: 0.97
  Fragment mass: 118.08780000000002
  Fragment main chain atoms: [6, 5, 4]
  Fragment all atoms: [6, 12, 13, 21, 5, 17, 11, 20, 4, 16, 3, 15, 2, 9, 18, 10, 19]
  

• C₂H₂O₂
  Fragment probability: 0.95
  Fragment mass: 84.0732
  Fragment main chain atoms: [2, 3]
  Fragment all atoms: [2, 8, 3, 15, 9, 18]
  

• C₃H₄O₃
  Fragment probability: 0.97
  Fragment mass: 114.09910000000002
  Fragment main chain atoms: [2, 3, 4]
  Fragment all atoms: [2, 8, 3, 15, 9, 18, 4, 16, 10, 19]
  

• C₄H₅O₃
  Fragment probability: 0.69
  Fragment mass: 84.0732
  Fragment main chain atoms: [3, 4]
  Fragment all atoms: [3, 15, 2, 1, 14, 8, 9, 18, 4, 16, 10, 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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