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

Submission ID: 4SL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 0.85

List of identified carbohydrate fragments:

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 85.08110000000002
  Fragment main chain atoms: [25, 18, 3]
  Fragment all atoms: [25, 34, 33, 77, 18, 16, 70, 20, 72, 3, 41, 42, 43]
  

• C₆H₇N₁O₂
  Fragment probability: 0.42
  Fragment mass: 112.10640000000002
  Fragment main chain atoms: [25, 18, 16]
  Fragment all atoms: [25, 34, 33, 77, 18, 3, 41, 42, 43, 16, 70, 20, 72, 17, 71, 30]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 85.08110000000002
  Fragment main chain atoms: [25, 18]
  Fragment all atoms: [25, 34, 33, 77, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.1471
  Fragment main chain atoms: [4, 26]
  Fragment all atoms: [4, 44, 45, 46, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.1471
  Fragment main chain atoms: [5, 26]
  Fragment all atoms: [5, 47, 48, 49, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.1471
  Fragment main chain atoms: [6, 26]
  Fragment all atoms: [6, 50, 51, 52, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 67.1088
  Fragment main chain atoms: [7, 27]
  Fragment all atoms: [7, 53, 54, 55, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 67.1088
  Fragment main chain atoms: [8, 27]
  Fragment all atoms: [8, 56, 57, 58, 27]
  

• C₁₄H₂₃N₃O₂
  Fragment probability: 0.44
  Fragment mass: 207.20880000000002
  Fragment main chain atoms: [9, 28, 21, 23, 29, 22, 24, 30, 10]
  Fragment all atoms: [9, 59, 60, 61, 28, 21, 73, 27, 7, 8, 19, 53, 54, 55, 56, 57, 58, 23, 31, 29, 22, 74, 26, 5, 6, 4, 47, 48, 49, 50, 51, 52, 44, 45, 46, 24, 32, 30, 10, 62, 63, 64]
  

• C₁₀H₁₁N₃O₂
  Fragment probability: 0.33
  Fragment mass: 196.2456
  Fragment main chain atoms: [9, 28, 21, 23, 29, 22, 26]
  Fragment all atoms: [9, 59, 60, 61, 28, 21, 73, 27, 7, 8, 19, 53, 54, 55, 56, 57, 58, 23, 31, 29, 22, 74, 24, 32, 30, 26]
  

• C₆H₁₂N₁
  Fragment probability: 0.46
  Fragment mass: 108.11770000000003
  Fragment main chain atoms: [10, 30, 20, 16]
  Fragment all atoms: [10, 62, 63, 64, 30, 20, 72, 17, 71, 1, 2, 35, 36, 37, 38, 39, 40, 16, 70]
  

• C₁₀H₁₄N₃O₂
  Fragment probability: 0.39
  Fragment mass: 234.25390000000004
  Fragment main chain atoms: [10, 30, 24, 22, 29, 23, 21, 27]
  Fragment all atoms: [10, 62, 63, 64, 30, 24, 32, 22, 74, 26, 5, 6, 4, 47, 48, 49, 50, 51, 52, 44, 45, 46, 29, 23, 31, 21, 73, 28, 27]
  

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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