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

Submission ID: CP4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₆H₁₂N₂O₂
  Fragment probability: 0.57
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [7, 33, 9, 10, 34, 8]
  Fragment all atoms: [7, 43, 44, 5, 39, 40, 27, 33, 9, 47, 48, 10, 49, 50, 34, 8, 45, 46, 6, 41, 42, 28]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [7, 33, 9]
  Fragment all atoms: [7, 43, 44, 5, 39, 40, 27, 33, 9, 47, 48, 10, 49, 50, 34]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 98.103
  Fragment main chain atoms: [7, 5, 27, 23]
  Fragment all atoms: [7, 43, 44, 33, 5, 39, 40, 27, 23, 31]
  

• C₇H₁₂N₂O₃
  Fragment probability: 0.56
  Fragment mass: 185.22299999999998
  Fragment main chain atoms: [7, 33, 9, 10, 34, 8, 6, 28, 24]
  Fragment all atoms: [7, 43, 44, 5, 39, 40, 27, 33, 9, 47, 48, 10, 49, 50, 34, 8, 45, 46, 6, 41, 42, 28, 24, 32]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [8, 34, 10, 9]
  Fragment all atoms: [8, 45, 46, 6, 41, 42, 28, 34, 10, 49, 50, 9, 47, 48, 33]
  

• C₇H₁₂N₂O₃
  Fragment probability: 0.56
  Fragment mass: 185.22299999999998
  Fragment main chain atoms: [8, 34, 10, 9, 33, 7, 5, 27, 23]
  Fragment all atoms: [8, 45, 46, 6, 41, 42, 28, 34, 10, 49, 50, 9, 47, 48, 33, 7, 43, 44, 5, 39, 40, 27, 23, 31]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 98.103
  Fragment main chain atoms: [8, 6, 28, 24]
  Fragment all atoms: [8, 45, 46, 34, 6, 41, 42, 28, 24, 32]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 142.15540000000001
  Fragment main chain atoms: [9, 33, 7, 5, 27, 23]
  Fragment all atoms: [9, 47, 48, 10, 49, 50, 34, 33, 7, 43, 44, 5, 39, 40, 27, 23, 31]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 142.15540000000001
  Fragment main chain atoms: [9, 10, 34, 8, 6, 28, 24]
  Fragment all atoms: [9, 47, 48, 33, 10, 49, 50, 34, 8, 45, 46, 6, 41, 42, 28, 24, 32]
  

• C₈H₁₂N₂O₄
  Fragment probability: 0.56
  Fragment mass: 224.259
  Fragment main chain atoms: [23, 27, 5, 7, 33, 9, 10, 34, 8, 6, 28, 24]
  Fragment all atoms: [23, 31, 27, 5, 39, 40, 7, 43, 44, 33, 9, 47, 48, 10, 49, 50, 34, 8, 45, 46, 6, 41, 42, 28, 24, 32]
  

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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