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

Submission ID: MDE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [27, 26, 32, 56, 22]
  Fragment all atoms: [27, 105, 57, 26, 104, 44, 113, 32, 107, 40, 56, 22, 103, 17, 96, 97, 54]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [17, 54, 60, 58, 61, 55, 18]
  Fragment all atoms: [17, 96, 97, 54, 60, 58, 61, 55, 18, 98, 99, 33, 2, 3, 28, 67, 68, 69, 70, 71, 72]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [18, 33, 28, 31]
  Fragment all atoms: [18, 98, 99, 55, 33, 2, 3, 67, 68, 69, 70, 71, 72, 28, 45, 31, 106, 46, 114, 36]
  

• C₆H₉O₂
  Fragment probability: 0.54
  Fragment mass: 100.1155
  Fragment main chain atoms: [18, 33, 2]
  Fragment all atoms: [18, 98, 99, 55, 33, 3, 28, 70, 71, 72, 31, 106, 45, 2, 67, 68, 69]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [18, 33, 28]
  Fragment all atoms: [18, 98, 99, 55, 33, 2, 3, 67, 68, 69, 70, 71, 72, 28, 45]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 100.1155
  Fragment main chain atoms: [18, 33]
  Fragment all atoms: [18, 98, 99, 55, 33]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 54.0473
  Fragment main chain atoms: [31, 28]
  Fragment all atoms: [31, 106, 46, 114, 36, 28, 33, 18, 2, 3, 98, 99, 67, 68, 69, 70, 71, 72, 45]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [31, 28, 33]
  Fragment all atoms: [31, 106, 46, 114, 36, 28, 45, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 84.11609999999999
  Fragment main chain atoms: [2, 33]
  Fragment all atoms: [2, 67, 68, 69, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 84.11609999999999
  Fragment main chain atoms: [3, 33]
  Fragment all atoms: [3, 70, 71, 72, 33]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [7, 10]
  Fragment all atoms: [7, 79, 9, 82, 83, 21, 102, 10, 84]
  

• C₅H₅O₁
  Fragment probability: 0.35
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [7, 10, 24]
  Fragment all atoms: [7, 79, 9, 82, 83, 21, 102, 10, 84, 24, 43]
  

• C₄H₄O₁
  Fragment probability: 0.38
  Fragment mass: 54.0473
  Fragment main chain atoms: [10, 24]
  Fragment all atoms: [10, 84, 7, 79, 9, 82, 83, 24, 43]
  

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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