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

Submission ID: J2B
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [11, 8, 40, 19, 13]
  Fragment all atoms: [11, 58, 32, 69, 8, 57, 3, 51, 52, 31, 68, 40, 19, 62, 30, 13, 60, 42]
  

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [2, 1, 7, 12, 18]
  Fragment all atoms: [2, 49, 50, 39, 1, 47, 48, 7, 56, 41, 12, 59, 33, 70, 18, 61, 35, 71, 29]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [2, 1, 7]
  Fragment all atoms: [2, 49, 50, 39, 1, 47, 48, 7, 56, 41]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 116.1149
  Fragment main chain atoms: [2, 1, 7, 12]
  Fragment all atoms: [2, 49, 50, 39, 1, 47, 48, 7, 56, 41, 12, 59, 33, 70]
  

• C₅H₉N₁O₃
  Fragment probability: 0.68
  Fragment mass: 87.0969
  Fragment main chain atoms: [18, 12, 7]
  Fragment all atoms: [18, 61, 35, 71, 29, 12, 59, 33, 70, 7, 56, 1, 47, 48, 2, 49, 50, 41]
  

• C₄H₇N₁O₃
  Fragment probability: 0.72
  Fragment mass: 72.0625
  Fragment main chain atoms: [18, 12]
  Fragment all atoms: [18, 61, 35, 71, 29, 12, 59, 7, 56, 1, 47, 48, 41, 33, 70]
  

• C₄H₇O₂
  Fragment probability: 0.69
  Fragment mass: 70.0896
  Fragment main chain atoms: [7, 12]
  Fragment all atoms: [7, 56, 1, 47, 48, 2, 49, 50, 41, 12, 59, 33, 70]
  

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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