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

Submission ID: LSP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 215.14100000000005
  Fragment main chain atoms: [3, 14, 16, 15, 5, 7, 4]
  Fragment all atoms: [3, 22, 23, 2, 20, 21, 8, 14, 16, 15, 5, 26, 27, 7, 28, 10, 32, 4, 24, 25, 13]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 185.1151
  Fragment main chain atoms: [3, 14, 16, 15, 5]
  Fragment all atoms: [3, 22, 23, 2, 20, 21, 8, 14, 16, 15, 5, 26, 27]
  

• C₇H₁₃N₁O₅
  Fragment probability: 0.77
  Fragment mass: 242.18610000000004
  Fragment main chain atoms: [3, 14, 16, 15, 5, 7, 4, 13, 6]
  Fragment all atoms: [3, 22, 23, 2, 20, 21, 8, 14, 16, 15, 5, 26, 27, 7, 28, 10, 32, 4, 24, 25, 13, 6, 1, 17, 18, 19, 9]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [4, 7, 5]
  Fragment all atoms: [4, 24, 25, 13, 7, 28, 10, 32, 5, 26, 27, 15]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [4, 13, 6]
  Fragment all atoms: [4, 24, 25, 13, 6, 1, 17, 18, 19, 9]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 117.1228
  Fragment main chain atoms: [5, 7, 4, 13, 6]
  Fragment all atoms: [5, 26, 27, 15, 7, 28, 10, 32, 4, 24, 25, 13, 6, 1, 17, 18, 19, 9]
  

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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