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

Submission ID: PUL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₆H₉O₅
  Fragment probability: 1.00
  Fragment mass: 161.13230000000004
  Fragment main chain atoms: [46, 44, 45, 35, 59, 47, 55, 118, 126]
  Fragment all atoms: [46, 120, 57, 44, 45, 119, 56, 35, 112, 7, 79, 80, 81, 59, 47, 121, 58, 55, 118, 126]
  

• C₆H₉O₂
  Fragment probability: 0.54
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [23, 37, 49]
  Fragment all atoms: [23, 101, 16, 94, 14, 92, 37, 113, 34, 111, 6, 76, 77, 78, 58, 49, 122]
  

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 83.1082
  Fragment main chain atoms: [4, 32, 36]
  Fragment all atoms: [4, 70, 71, 72, 32, 109, 43, 117, 33, 110, 54, 125, 36, 48]
  

• C₂H₄O₁
  Fragment probability: 0.75
  Fragment mass: 58.0789
  Fragment main chain atoms: [6, 34]
  Fragment all atoms: [6, 76, 77, 78, 34, 111, 58]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 70.0896
  Fragment main chain atoms: [6, 34, 37]
  Fragment all atoms: [6, 76, 77, 78, 34, 111, 58, 37, 113, 23, 101, 16, 94, 49, 122]
  

• C₄H₇O₂
  Fragment probability: 0.69
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [6, 34, 37, 23]
  Fragment all atoms: [6, 76, 77, 78, 34, 111, 58, 37, 113, 49, 122, 23, 101]
  

• C₇H₁₀O₂
  Fragment probability: 0.50
  Fragment mass: 97.13470000000001
  Fragment main chain atoms: [34, 37, 23, 16]
  Fragment all atoms: [34, 111, 6, 76, 77, 78, 58, 37, 113, 49, 122, 23, 101, 16, 94, 14, 92, 13, 91]
  

• C₅H₆O₁
  Fragment probability: 0.40
  Fragment mass: 81.09240000000001
  Fragment main chain atoms: [37, 23, 16]
  Fragment all atoms: [37, 113, 49, 122, 23, 101, 16, 94, 14, 92, 13, 91]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 68.0738
  Fragment main chain atoms: [37, 23]
  Fragment all atoms: [37, 113, 49, 122, 23, 101]
  

• C₈H₉O₁
  Fragment probability: 0.34
  Fragment mass: 64.0851
  Fragment main chain atoms: [15, 22, 36]
  Fragment all atoms: [15, 93, 13, 91, 14, 92, 22, 100, 36, 32, 109, 4, 43, 70, 71, 72, 117, 48]
  

• C₆H₇O₁
  Fragment probability: 0.38
  Fragment mass: 69.0817
  Fragment main chain atoms: [16, 23]
  Fragment all atoms: [16, 94, 14, 92, 13, 91, 23, 101, 37, 113, 34, 111, 49, 122]
  

• C₇H₈O₁
  Fragment probability: 0.36
  Fragment mass: 51.0665
  Fragment main chain atoms: [22, 36]
  Fragment all atoms: [22, 100, 15, 93, 13, 91, 36, 32, 109, 4, 43, 70, 71, 72, 117, 48]
  

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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