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

Submission ID: GKP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.94
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₆H₄O₈
  Fragment probability: 0.73
  Fragment mass: 198.12940000000003
  Fragment main chain atoms: [17, 33, 19, 20, 34, 18]
  Fragment all atoms: [17, 27, 33, 19, 45, 21, 29, 30, 51, 20, 46, 22, 31, 32, 52, 34, 18, 28]
  

• C₅H₄O₇
  Fragment probability: 0.76
  Fragment mass: 173.1001
  Fragment main chain atoms: [18, 34, 20, 19, 21]
  Fragment all atoms: [18, 28, 34, 20, 46, 22, 31, 32, 52, 19, 45, 33, 21, 29, 30, 51]
  

• C₅H₃O₅
  Fragment probability: 0.93
  Fragment mass: 128.0827
  Fragment main chain atoms: [18, 34, 20, 22]
  Fragment all atoms: [18, 28, 34, 20, 46, 19, 45, 21, 33, 22, 31, 32, 52]
  

• C₃H₂O₄
  Fragment probability: 0.73
  Fragment mass: 112.0833
  Fragment main chain atoms: [18, 34, 20]
  Fragment all atoms: [18, 28, 34, 20, 46, 22, 31, 32, 52]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 82.05740000000002
  Fragment main chain atoms: [18, 8, 4]
  Fragment all atoms: [18, 34, 28, 8, 42, 4, 38]
  

• C₇H₆O₇
  Fragment probability: 0.94
  Fragment mass: 214.1288
  Fragment main chain atoms: [21, 19, 20, 34, 18, 8, 4]
  Fragment all atoms: [21, 29, 30, 51, 19, 45, 33, 20, 46, 22, 31, 32, 52, 34, 18, 28, 8, 42, 4, 38]
  

• C₇H₆O₇
  Fragment probability: 0.94
  Fragment mass: 214.1288
  Fragment main chain atoms: [22, 20, 19, 33, 17, 7, 3]
  Fragment all atoms: [22, 31, 32, 52, 20, 46, 34, 19, 45, 21, 29, 30, 51, 33, 17, 27, 7, 41, 3, 37]
  

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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