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

Submission ID: ACO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.45

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [45, 22, 16, 17, 13]
  Fragment all atoms: [45, 22, 79, 30, 16, 76, 33, 84, 17, 77, 46, 13, 75, 8, 69, 70, 43]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 43, 49, 47, 50, 44, 9]
  Fragment all atoms: [8, 69, 70, 43, 49, 47, 50, 44, 9, 71, 72, 23, 2, 3, 18, 55, 56, 57, 58, 59, 60, 78]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 23, 2]
  Fragment all atoms: [9, 71, 72, 44, 23, 3, 18, 58, 59, 60, 78, 21, 34, 85, 2, 55, 56, 57]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 23, 18, 21]
  Fragment all atoms: [9, 71, 72, 44, 23, 2, 3, 55, 56, 57, 58, 59, 60, 18, 78, 34, 85, 21, 35, 26]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 23]
  Fragment all atoms: [9, 71, 72, 44, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 23]
  Fragment all atoms: [2, 55, 56, 57, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 23]
  Fragment all atoms: [3, 58, 59, 60, 23]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [21, 18, 23]
  Fragment all atoms: [21, 35, 26, 18, 78, 34, 85, 23]
  

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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