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

Submission ID: 3WM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.59

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [35, 37, 36]
  Fragment all atoms: [35, 111, 112, 40, 118, 37, 115, 44, 36, 113, 114, 43]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.1228
  Fragment main chain atoms: [35, 37, 36, 43, 38]
  Fragment all atoms: [35, 111, 112, 40, 118, 37, 115, 44, 36, 113, 114, 43, 38, 116, 33, 107, 108, 31, 103, 104, 41, 119]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.1228
  Fragment main chain atoms: [35, 37, 44, 39]
  Fragment all atoms: [35, 111, 112, 40, 118, 37, 115, 36, 113, 114, 43, 44, 39, 117, 34, 109, 110, 32, 105, 106, 42, 120]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [36, 43, 38]
  Fragment all atoms: [36, 113, 114, 43, 38, 116, 33, 107, 108, 31, 103, 104, 41, 119]
  

• C₉H₁₈O₅
  Fragment probability: 0.78
  Fragment mass: 144.16790000000003
  Fragment main chain atoms: [38, 43, 36, 37, 44, 39]
  Fragment all atoms: [38, 116, 33, 107, 108, 31, 103, 104, 41, 119, 43, 36, 113, 114, 37, 115, 35, 111, 112, 40, 118, 44, 39, 117, 34, 109, 110, 32, 105, 106, 42, 120]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [19, 21]
  Fragment all atoms: [19, 83, 17, 79, 80, 15, 75, 76, 21, 85, 23, 87, 88, 25, 91, 92]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [20, 22]
  Fragment all atoms: [20, 84, 18, 81, 82, 16, 77, 78, 22, 86, 24, 89, 90, 26, 93, 94]
  

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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