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

Submission ID: 3ME
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [13, 12, 11, 29, 15]
  Fragment all atoms: [13, 53, 27, 12, 52, 20, 56, 11, 51, 9, 49, 50, 28, 29, 15, 54, 19]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [5, 26, 6]
  Fragment all atoms: [5, 42, 43, 4, 40, 41, 18, 26, 6, 44, 45, 7, 46, 47, 27]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 102.1346
  Fragment main chain atoms: [5, 4, 18, 2]
  Fragment all atoms: [5, 42, 43, 26, 4, 40, 41, 18, 2, 34, 35, 36]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 102.1346
  Fragment main chain atoms: [5, 4, 18, 3]
  Fragment all atoms: [5, 42, 43, 26, 4, 40, 41, 18, 3, 37, 38, 39]
  

• C₅H₁₁N₁O₂
  Fragment probability: 0.59
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [6, 26, 5, 4, 18, 2]
  Fragment all atoms: [6, 44, 45, 7, 46, 47, 27, 26, 5, 42, 43, 4, 40, 41, 18, 2, 34, 35, 36]
  

• C₅H₁₁N₁O₂
  Fragment probability: 0.59
  Fragment mass: 146.18699999999998
  Fragment main chain atoms: [6, 26, 5, 4, 18, 3]
  Fragment all atoms: [6, 44, 45, 7, 46, 47, 27, 26, 5, 42, 43, 4, 40, 41, 18, 3, 37, 38, 39]
  

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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