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

Submission ID: GKR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₈O₈
  Fragment probability: 0.85
  Fragment mass: 208.1226000000001
  Fragment main chain atoms: [5, 3, 1, 2, 4, 6]
  Fragment all atoms: [5, 11, 12, 3, 17, 9, 21, 1, 15, 7, 19, 2, 16, 8, 20, 4, 18, 10, 22, 6, 13, 14]
  

• C₃H₄O₄
  Fragment probability: 0.85
  Fragment mass: 117.07990000000002
  Fragment main chain atoms: [5, 3, 1]
  Fragment all atoms: [5, 11, 12, 3, 17, 9, 21, 1, 15, 7, 19]
  

• C₄H₆O₅
  Fragment probability: 0.88
  Fragment mass: 147.10580000000004
  Fragment main chain atoms: [5, 3, 1, 2]
  Fragment all atoms: [5, 11, 12, 3, 17, 9, 21, 1, 15, 7, 19, 2, 16, 8, 20]
  

• C₂H₂O₃
  Fragment probability: 0.80
  Fragment mass: 87.05400000000002
  Fragment main chain atoms: [5, 3]
  Fragment all atoms: [5, 11, 12, 3, 17, 9, 21]
  

• C₆H₈O₆
  Fragment probability: 0.97
  Fragment mass: 147.10580000000004
  Fragment main chain atoms: [6, 4, 2, 1]
  Fragment all atoms: [6, 13, 14, 4, 18, 10, 22, 2, 16, 8, 20, 1, 15, 3, 17, 5, 9, 21, 7, 19]
  

• C₅H₇O₅
  Fragment probability: 0.97
  Fragment mass: 117.07990000000002
  Fragment main chain atoms: [6, 4, 2]
  Fragment all atoms: [6, 13, 14, 4, 18, 10, 22, 2, 16, 1, 15, 3, 17, 7, 19, 8, 20]
  

• C₄H₆O₃
  Fragment probability: 0.75
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 15, 3, 17, 5, 9, 21, 7, 19, 2, 16, 8, 20]
  

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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