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

Submission ID: 0T1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [16, 15, 21, 43, 12]
  Fragment all atoms: [16, 74, 44, 15, 73, 31, 81, 21, 76, 29, 43, 12, 72, 8, 66, 67, 41]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 41, 47, 45, 48, 42, 9]
  Fragment all atoms: [8, 66, 67, 41, 47, 45, 48, 42, 9, 68, 69, 22, 2, 3, 17, 52, 53, 54, 55, 56, 57, 75]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 22, 2]
  Fragment all atoms: [9, 68, 69, 42, 22, 3, 17, 55, 56, 57, 75, 20, 32, 82, 2, 52, 53, 54]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 22, 17, 20]
  Fragment all atoms: [9, 68, 69, 42, 22, 2, 3, 52, 53, 54, 55, 56, 57, 17, 75, 32, 82, 20, 33, 25]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 22]
  Fragment all atoms: [9, 68, 69, 42, 22]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 22]
  Fragment all atoms: [2, 52, 53, 54, 22]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 22]
  Fragment all atoms: [3, 55, 56, 57, 22]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [20, 17, 22]
  Fragment all atoms: [20, 33, 25, 17, 75, 32, 82, 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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