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

Submission ID: PN5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.90
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₁₀H₁₈O₂
  Fragment probability: 0.55
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [10, 23, 14]
  Fragment all atoms: [10, 48, 49, 16, 4, 5, 12, 34, 35, 36, 37, 38, 39, 50, 23, 14, 15, 1, 2, 3, 25, 26, 27, 28, 29, 30, 31, 32, 33, 22]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 16, 4]
  Fragment all atoms: [10, 48, 49, 23, 16, 5, 12, 37, 38, 39, 50, 13, 20, 53, 4, 34, 35, 36]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 16, 12, 13]
  Fragment all atoms: [10, 48, 49, 23, 16, 4, 5, 34, 35, 36, 37, 38, 39, 12, 50, 20, 53, 13, 21, 18]
  

• C₇H₉O₂
  Fragment probability: 0.46
  Fragment mass: 127.16060000000002
  Fragment main chain atoms: [10, 23, 14, 15]
  Fragment all atoms: [10, 48, 49, 16, 4, 5, 12, 34, 35, 36, 37, 38, 39, 50, 23, 14, 22, 15]
  

• C₁₁H₁₉N₁O₄
  Fragment probability: 0.59
  Fragment mass: 154.16280000000003
  Fragment main chain atoms: [14, 23, 10, 16, 12, 13]
  Fragment all atoms: [14, 15, 1, 2, 3, 25, 26, 27, 28, 29, 30, 31, 32, 33, 22, 23, 10, 48, 49, 16, 4, 5, 34, 35, 36, 37, 38, 39, 12, 50, 20, 53, 13, 21, 18]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 101.12340000000002
  Fragment main chain atoms: [14, 15]
  Fragment all atoms: [14, 22, 23, 15]
  

• C₇H₁₁O₂
  Fragment probability: 0.54
  Fragment mass: 126.15270000000001
  Fragment main chain atoms: [14, 23, 10, 16]
  Fragment all atoms: [14, 15, 1, 2, 3, 25, 26, 27, 28, 29, 30, 31, 32, 33, 22, 23, 10, 48, 49, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [4, 16]
  Fragment all atoms: [4, 34, 35, 36, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [5, 16]
  Fragment all atoms: [5, 37, 38, 39, 16]
  

• C₈H₁₀N₁O₄
  Fragment probability: 0.53
  Fragment mass: 215.26540000000003
  Fragment main chain atoms: [13, 12, 16, 10, 23, 14, 15]
  Fragment all atoms: [13, 21, 18, 12, 50, 20, 53, 16, 4, 5, 34, 35, 36, 37, 38, 39, 10, 48, 49, 23, 14, 22, 15]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 12, 16]
  Fragment all atoms: [13, 21, 18, 12, 50, 20, 53, 16]
  

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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