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

Submission ID: X4S
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.92

List of identified carbohydrate fragments:

• C₅H₉O₄
  Fragment probability: 1.00
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [2, 31, 17, 13, 10, 6, 58, 30, 71, 54, 26, 67, 23, 51, 64]
  Fragment all atoms: [2, 40, 41, 31, 17, 13, 10, 6, 47, 58, 30, 71, 54, 26, 67, 23, 51, 64]
  

• C₅H₈O₃
  Fragment probability: 1.00
  Fragment mass: 116.11490000000002
  Fragment main chain atoms: [4, 33, 19, 15, 12, 8, 56, 28, 69, 25, 53, 66]
  Fragment all atoms: [4, 44, 45, 33, 19, 60, 15, 12, 8, 49, 56, 28, 69, 25, 53, 66]
  

• C₅H₈O₃
  Fragment probability: 1.00
  Fragment mass: 116.11490000000002
  Fragment main chain atoms: [3, 34, 20, 16, 11, 7, 57, 29, 70, 24, 52, 65]
  Fragment all atoms: [3, 42, 43, 34, 20, 61, 16, 11, 7, 48, 57, 29, 70, 24, 52, 65]
  

• C₅H₉O₄
  Fragment probability: 1.00
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [5, 9, 14, 18, 32, 1, 21, 46, 62, 22, 50, 63, 55, 27, 68]
  Fragment all atoms: [5, 9, 14, 18, 59, 32, 1, 38, 39, 21, 46, 62, 22, 50, 63, 55, 27, 68]
  

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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