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

Submission ID: PJZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [27, 33, 29]
  Fragment all atoms: [27, 80, 81, 33, 29, 25, 76, 77, 23, 72, 73, 31]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 100.1155
  Fragment main chain atoms: [27, 28, 34, 30]
  Fragment all atoms: [27, 80, 81, 33, 28, 82, 3, 41, 42, 43, 34, 30, 26, 78, 79, 24, 74, 75, 32]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [27, 28, 3]
  Fragment all atoms: [27, 80, 81, 33, 28, 82, 34, 3, 41, 42, 43]
  

• C₉H₁₄O₄
  Fragment probability: 0.61
  Fragment mass: 126.15270000000001
  Fragment main chain atoms: [29, 33, 27, 28, 34, 30]
  Fragment all atoms: [29, 25, 76, 77, 23, 72, 73, 31, 33, 27, 80, 81, 28, 82, 3, 41, 42, 43, 34, 30, 26, 78, 79, 24, 74, 75, 32]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [29, 33, 27, 28, 3]
  Fragment all atoms: [29, 25, 76, 77, 23, 72, 73, 31, 33, 27, 80, 81, 28, 82, 34, 3, 41, 42, 43]
  

• C₄H₇
  Fragment probability: 0.44
  Fragment mass: 53.0823
  Fragment main chain atoms: [6, 8]
  Fragment all atoms: [6, 48, 4, 44, 45, 1, 35, 36, 37, 8, 51]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 52.0744
  Fragment main chain atoms: [8, 10]
  Fragment all atoms: [8, 51, 6, 48, 4, 44, 45, 10, 54]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 53.0823
  Fragment main chain atoms: [19, 21]
  Fragment all atoms: [19, 66, 18, 65, 16, 62, 21, 69, 23, 72, 73, 25, 76, 77]
  

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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