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

Submission ID: DCA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.49

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [42, 20, 14, 15, 11]
  Fragment all atoms: [42, 20, 73, 28, 14, 70, 30, 78, 15, 71, 43, 11, 69, 7, 63, 64, 40]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [7, 40, 46, 44, 47, 41, 8]
  Fragment all atoms: [7, 63, 64, 40, 46, 44, 47, 41, 8, 65, 66, 21, 2, 3, 16, 51, 52, 53, 54, 55, 56, 72]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [8, 21, 2]
  Fragment all atoms: [8, 65, 66, 41, 21, 3, 16, 54, 55, 56, 72, 19, 31, 79, 2, 51, 52, 53]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [8, 21, 16, 19]
  Fragment all atoms: [8, 65, 66, 41, 21, 2, 3, 51, 52, 53, 54, 55, 56, 16, 72, 31, 79, 19, 32, 24]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [8, 21]
  Fragment all atoms: [8, 65, 66, 41, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 21]
  Fragment all atoms: [2, 51, 52, 53, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 21]
  Fragment all atoms: [3, 54, 55, 56, 21]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [19, 16, 21]
  Fragment all atoms: [19, 32, 24, 16, 72, 31, 79, 21]
  

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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