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

Submission ID: XS2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.89

List of identified carbohydrate fragments:

• C₅H₈O₄
  Fragment probability: 1.00
  Fragment mass: 132.11430000000001
  Fragment main chain atoms: [17, 13, 8, 3, 39, 22, 33, 71, 87, 29, 67, 83]
  Fragment all atoms: [17, 13, 8, 62, 3, 53, 54, 39, 22, 76, 38, 33, 71, 87, 29, 67, 83]
  

• C₅H₈O₃
  Fragment probability: 1.00
  Fragment mass: 116.11490000000002
  Fragment main chain atoms: [19, 15, 10, 5, 41, 24, 35, 73, 89, 31, 69, 85]
  Fragment all atoms: [19, 15, 10, 64, 5, 57, 58, 41, 24, 78, 35, 73, 89, 31, 69, 85]
  

• C₅H₈O₃
  Fragment probability: 1.00
  Fragment mass: 116.11490000000002
  Fragment main chain atoms: [21, 16, 11, 6, 43, 26, 37, 75, 91, 32, 70, 86]
  Fragment all atoms: [21, 16, 11, 65, 6, 59, 60, 43, 26, 80, 37, 75, 91, 32, 70, 86]
  

• C₅H₈O₃
  Fragment probability: 1.00
  Fragment mass: 116.11490000000002
  Fragment main chain atoms: [20, 14, 9, 4, 42, 25, 36, 74, 90, 30, 68, 84]
  Fragment all atoms: [20, 14, 9, 63, 4, 55, 56, 42, 25, 79, 36, 74, 90, 30, 68, 84]
  

• C₅H₉O₄
  Fragment probability: 1.00
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [18, 12, 7, 2, 40, 23, 34, 72, 88, 28, 66, 82, 27, 61, 81]
  Fragment all atoms: [18, 12, 7, 2, 51, 52, 40, 23, 77, 34, 72, 88, 28, 66, 82, 27, 61, 81]
  

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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