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

Submission ID: F2R
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.70

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 147.12890000000002
  Fragment main chain atoms: [14, 12, 9, 43, 18]
  Fragment all atoms: [14, 65, 33, 78, 12, 63, 31, 76, 9, 61, 4, 54, 55, 41, 43, 18, 67, 29]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [13, 15, 19, 44, 10]
  Fragment all atoms: [13, 64, 32, 77, 15, 66, 34, 79, 19, 68, 30, 44, 10, 62, 5, 56, 57, 42]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [4, 41, 46, 45, 47, 42, 5]
  Fragment all atoms: [4, 54, 55, 41, 46, 45, 47, 42, 5, 56, 57]
  

• C₆H₈N₂O₂
  Fragment probability: 0.43
  Fragment mass: 173.1925
  Fragment main chain atoms: [20, 8, 2, 1, 3, 25, 21]
  Fragment all atoms: [20, 36, 35, 80, 8, 60, 22, 2, 50, 51, 1, 48, 49, 3, 52, 53, 25, 21]
  

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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