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

Submission ID: HJ7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₅O₄
  Fragment probability: 0.54
  Fragment mass: 129.0906
  Fragment main chain atoms: [5, 2, 3, 6]
  Fragment all atoms: [5, 9, 10, 18, 2, 16, 17, 3, 1, 15, 4, 6, 11, 12, 19]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 129.0906
  Fragment main chain atoms: [5, 2, 3]
  Fragment all atoms: [5, 9, 10, 18, 2, 16, 17, 3]
  

• C₇H₅O₅
  Fragment probability: 0.54
  Fragment mass: 157.10070000000002
  Fragment main chain atoms: [6, 3, 1, 4, 7]
  Fragment all atoms: [6, 11, 12, 19, 3, 2, 16, 17, 5, 1, 15, 4, 8, 7, 13, 14, 20]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [6, 3]
  Fragment all atoms: [6, 11, 12, 19, 3]
  

• C₆H₄O₃
  Fragment probability: 0.42
  Fragment mass: 141.1013
  Fragment main chain atoms: [6, 3, 1, 4]
  Fragment all atoms: [6, 11, 12, 19, 3, 2, 16, 17, 5, 1, 15, 4, 8]
  

• C₆H₄O₃
  Fragment probability: 0.42
  Fragment mass: 98.05680000000001
  Fragment main chain atoms: [7, 4, 1]
  Fragment all atoms: [7, 13, 14, 20, 4, 8, 1, 15, 3, 2, 6, 16, 17]
  

• C₄H₂O₃
  Fragment probability: 0.50
  Fragment mass: 157.10070000000002
  Fragment main chain atoms: [7, 4, 1, 3]
  Fragment all atoms: [7, 13, 14, 20, 4, 8, 1, 15, 3]
  

• C₅H₃O₁
  Fragment probability: 0.25
  Fragment mass: 82.0574
  Fragment main chain atoms: [1, 4]
  Fragment all atoms: [1, 15, 3, 2, 6, 16, 17, 4, 8]
  

• C₃H₁O₁
  Fragment probability: 0.25
  Fragment mass: 141.1013
  Fragment main chain atoms: [3, 1, 4]
  Fragment all atoms: [3, 1, 15, 4, 8]
  

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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