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

Submission ID: HHZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₅H₈N₁O₃
  Fragment probability: 1.00
  Fragment mass: 130.1216
  Fragment main chain atoms: [6, 12, 13, 36, 15]
  Fragment all atoms: [6, 48, 49, 12, 56, 25, 63, 13, 57, 8, 51, 52, 35, 36, 15, 58, 23]
  

• C₄H₇N₁O₃
  Fragment probability: 0.72
  Fragment mass: 103.0963
  Fragment main chain atoms: [4, 5, 34, 9]
  Fragment all atoms: [4, 44, 45, 24, 62, 5, 46, 47, 34, 9, 53, 54, 14, 26, 20]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 156.15879999999999
  Fragment main chain atoms: [4, 5, 34, 9, 14, 20, 3, 1]
  Fragment all atoms: [4, 44, 45, 24, 62, 5, 46, 47, 34, 9, 53, 54, 14, 26, 20, 3, 42, 43, 1]
  

• C₄H₄N₁O₂
  Fragment probability: 0.44
  Fragment mass: 111.0985
  Fragment main chain atoms: [9, 14, 20, 3, 1]
  Fragment all atoms: [9, 53, 54, 34, 14, 26, 20, 3, 42, 43, 1]
  

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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