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

Submission ID: 7OX
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:

• C₁₄H₉O₇
  Fragment probability: 1.00
  Fragment mass: 190.152
  Fragment main chain atoms: [19, 30, 44, 46, 45, 43]
  Fragment all atoms: [19, 93, 94, 30, 98, 52, 102, 44, 41, 33, 58, 66, 46, 40, 24, 57, 45, 29, 16, 88, 51, 61, 106, 43, 18, 91, 92, 20, 60, 105]
  

• C₉H₃N₁O₃
  Fragment probability: 1.00
  Fragment mass: 149.10349999999997
  Fragment main chain atoms: [37, 25, 39, 65, 42, 35]
  Fragment all atoms: [37, 56, 104, 25, 14, 86, 15, 87, 39, 34, 26, 65, 42, 59, 35, 48]
  

• C₅H₄O₂
  Fragment probability: 0.40
  Fragment mass: 83.06530000000002
  Fragment main chain atoms: [32, 11, 9]
  Fragment all atoms: [32, 54, 64, 11, 83, 9, 81, 7, 79, 5, 77]
  

• C₄H₃O₂
  Fragment probability: 0.44
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [32, 11]
  Fragment all atoms: [32, 54, 64, 11, 83, 9, 81, 7, 79]
  

• C₄H₃N₁O₁
  Fragment probability: 0.28
  Fragment mass: 54.0473
  Fragment main chain atoms: [10, 31]
  Fragment all atoms: [10, 82, 8, 80, 6, 78, 31, 53, 48]
  

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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