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

Submission ID: BSJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [29, 27, 34, 66, 18]
  Fragment all atoms: [29, 113, 69, 27, 111, 54, 131, 34, 115, 47, 66, 18, 105, 11, 96, 97, 64]
  

• C₆H₉N₂O₃
  Fragment probability: 1.00
  Fragment mass: 161.1785
  Fragment main chain atoms: [16, 9, 15, 23, 26, 28]
  Fragment all atoms: [16, 103, 38, 9, 92, 93, 15, 102, 37, 23, 107, 50, 127, 26, 110, 53, 130, 28, 112, 68]
  

• C₆H₉N₂O₄
  Fragment probability: 1.00
  Fragment mass: 176.17000000000004
  Fragment main chain atoms: [24, 25, 21, 35, 67, 17, 51, 108, 128, 52, 109, 129]
  Fragment all atoms: [24, 25, 21, 106, 39, 35, 116, 68, 67, 17, 104, 10, 94, 95, 43, 51, 108, 128, 52, 109, 129]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [11, 64, 72, 70, 73, 65, 12]
  Fragment all atoms: [11, 96, 97, 64, 72, 70, 73, 65, 12, 98, 99, 36, 30, 1, 2, 114, 75, 76, 77, 78, 79, 80]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [12, 36, 1]
  Fragment all atoms: [12, 98, 99, 65, 36, 30, 2, 114, 33, 55, 132, 78, 79, 80, 1, 75, 76, 77]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [12, 36, 30, 33]
  Fragment all atoms: [12, 98, 99, 65, 36, 1, 2, 75, 76, 77, 78, 79, 80, 30, 114, 55, 132, 33, 56, 42]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [12, 36]
  Fragment all atoms: [12, 98, 99, 65, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 36]
  Fragment all atoms: [1, 75, 76, 77, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 36]
  Fragment all atoms: [2, 78, 79, 80, 36]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [33, 30, 36]
  Fragment all atoms: [33, 56, 42, 30, 114, 55, 132, 36]
  

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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