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

Submission ID: NMX
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: [46, 21, 15, 16, 12]
  Fragment all atoms: [46, 21, 78, 29, 15, 75, 32, 83, 16, 76, 47, 12, 74, 8, 68, 69, 44]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 44, 50, 48, 51, 45, 9]
  Fragment all atoms: [8, 68, 69, 44, 50, 48, 51, 45, 9, 70, 71, 22, 1, 2, 17, 52, 53, 54, 55, 56, 57, 77]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 22, 1]
  Fragment all atoms: [9, 70, 71, 45, 22, 2, 17, 55, 56, 57, 77, 20, 33, 84, 1, 52, 53, 54]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 22, 17, 20]
  Fragment all atoms: [9, 70, 71, 45, 22, 1, 2, 52, 53, 54, 55, 56, 57, 17, 77, 33, 84, 20, 34, 25]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 22]
  Fragment all atoms: [9, 70, 71, 45, 22]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 22]
  Fragment all atoms: [1, 52, 53, 54, 22]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 22]
  Fragment all atoms: [2, 55, 56, 57, 22]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [20, 17, 22]
  Fragment all atoms: [20, 34, 25, 17, 77, 33, 84, 22]
  

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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