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

Submission ID: TEU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [11, 10, 9, 6, 23, 12, 21, 36, 45, 35, 20, 44, 34, 19, 43]
  Fragment all atoms: [11, 10, 9, 6, 31, 2, 26, 27, 14, 39, 23, 12, 37, 22, 21, 36, 45, 35, 20, 44, 34, 19, 43]
  

• C₆H₁₁O₆
  Fragment probability: 0.99
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [1, 4, 7, 8, 5, 3]
  Fragment all atoms: [1, 24, 25, 13, 38, 4, 30, 15, 40, 7, 32, 17, 41, 8, 33, 18, 42, 5, 16, 3, 28, 29, 22]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [1, 4]
  Fragment all atoms: [1, 24, 25, 13, 38, 4, 30, 15, 40]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [1, 4, 7]
  Fragment all atoms: [1, 24, 25, 13, 38, 4, 30, 15, 40, 7, 32, 17, 41]
  

• C₆H₁₁O₅
  Fragment probability: 0.88
  Fragment mass: 132.11430000000001
  Fragment main chain atoms: [1, 4, 7, 8]
  Fragment all atoms: [1, 24, 25, 13, 38, 4, 30, 15, 40, 7, 32, 17, 41, 8, 33, 5, 3, 28, 29, 16, 18, 42]
  

• C₂H₂O₂
  Fragment probability: 0.95
  Fragment mass: 72.0625
  Fragment main chain atoms: [3, 5]
  Fragment all atoms: [3, 28, 29, 22, 5, 16]
  

• C₆H₁₀O₅
  Fragment probability: 0.83
  Fragment mass: 131.10640000000004
  Fragment main chain atoms: [3, 5, 8, 7]
  Fragment all atoms: [3, 28, 29, 22, 5, 16, 8, 33, 18, 42, 7, 32, 4, 30, 1, 24, 25, 15, 40, 17, 41]
  

• C₃H₄O₃
  Fragment probability: 0.97
  Fragment mass: 101.08050000000001
  Fragment main chain atoms: [3, 5, 8]
  Fragment all atoms: [3, 28, 29, 22, 5, 16, 8, 33, 18, 42]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 84.0732
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 32, 4, 30, 1, 24, 25, 15, 40, 17, 41, 8, 33, 5, 3, 28, 29, 16, 18, 42]
  

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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