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

Submission ID: 1PO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.60
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₂H₄N₁O₁
  Fragment probability: 0.60
  Fragment mass: 85.0844
  Fragment main chain atoms: [19, 31, 5]
  Fragment all atoms: [19, 75, 32, 31, 5, 51, 52, 53]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 112.12950000000001
  Fragment main chain atoms: [19, 31, 17, 9]
  Fragment all atoms: [19, 75, 32, 31, 17, 72, 9, 63, 10, 64, 65, 27, 80]
  

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 82.1003
  Fragment main chain atoms: [3, 22, 26]
  Fragment all atoms: [3, 45, 46, 47, 22, 78, 27, 80, 10, 64, 65, 35, 26, 33]
  

• C₅H₈N₁
  Fragment probability: 0.36
  Fragment mass: 98.12280000000001
  Fragment main chain atoms: [5, 31, 17, 9]
  Fragment all atoms: [5, 51, 52, 53, 31, 17, 72, 9, 63, 10, 64, 65, 27, 80]
  

• C₇H₁₁O₂
  Fragment probability: 0.54
  Fragment mass: 111.16120000000001
  Fragment main chain atoms: [7, 35, 27, 22, 26]
  Fragment all atoms: [7, 57, 58, 59, 35, 27, 80, 10, 64, 65, 9, 63, 22, 78, 3, 45, 46, 47, 26, 33]
  

• C₄H₅N₁
  Fragment probability: 0.28
  Fragment mass: 54.0704
  Fragment main chain atoms: [9, 17]
  Fragment all atoms: [9, 63, 10, 64, 65, 27, 80, 17, 72, 31]
  

• C₅H₇
  Fragment probability: 0.35
  Fragment mass: 67.0659
  Fragment main chain atoms: [11, 16]
  Fragment all atoms: [11, 66, 20, 76, 1, 28, 39, 40, 41, 81, 16, 71]
  

• C₉H₁₂O₁
  Fragment probability: 0.39
  Fragment mass: 64.0851
  Fragment main chain atoms: [11, 16, 26]
  Fragment all atoms: [11, 66, 20, 76, 1, 28, 39, 40, 41, 81, 16, 71, 26, 22, 78, 3, 27, 45, 46, 47, 80, 33]
  

• C₇H₈O₁
  Fragment probability: 0.36
  Fragment mass: 51.0665
  Fragment main chain atoms: [16, 26]
  Fragment all atoms: [16, 71, 11, 66, 20, 76, 26, 22, 78, 3, 27, 45, 46, 47, 80, 33]
  

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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