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

Submission ID: GAN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.55
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₁₀H₁₆N₂O₃
  Fragment probability: 0.50
  Fragment mass: 184.19200000000004
  Fragment main chain atoms: [32, 28, 36, 31, 27, 19, 1]
  Fragment all atoms: [32, 41, 42, 28, 88, 20, 82, 3, 4, 49, 50, 51, 52, 53, 54, 36, 31, 40, 27, 87, 35, 19, 81, 2, 46, 47, 48, 1, 43, 44, 45]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 115.13010000000003
  Fragment main chain atoms: [32, 28, 20, 3]
  Fragment all atoms: [32, 41, 42, 28, 88, 36, 20, 82, 4, 52, 53, 54, 3, 49, 50, 51]
  

• C₁₃H₂₀N₃O₄
  Fragment probability: 0.48
  Fragment mass: 224.19300000000007
  Fragment main chain atoms: [32, 28, 36, 31, 27, 35, 30, 23, 7]
  Fragment all atoms: [32, 41, 42, 28, 88, 20, 82, 3, 4, 49, 50, 51, 52, 53, 54, 36, 31, 40, 27, 87, 19, 81, 1, 2, 43, 44, 45, 46, 47, 48, 35, 30, 39, 23, 85, 37, 7, 61, 62, 63]
  

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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