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

Submission ID: H4M
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₅H₈O₅
  Fragment probability: 1.00
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [26, 25, 20, 52, 30]
  Fragment all atoms: [26, 86, 44, 97, 25, 85, 43, 96, 20, 82, 11, 73, 74, 51, 52, 30, 87, 50]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 117.12280000000001
  Fragment main chain atoms: [10, 18, 24, 17]
  Fragment all atoms: [10, 71, 72, 50, 18, 80, 39, 93, 24, 84, 42, 95, 17, 79, 9, 69, 70, 15, 38, 92]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [10, 18, 24]
  Fragment all atoms: [10, 71, 72, 50, 18, 80, 39, 93, 24, 84, 42, 95]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 211.0863
  Fragment main chain atoms: [11, 51, 54, 53, 19, 29]
  Fragment all atoms: [11, 73, 74, 51, 54, 53, 19, 81, 7, 65, 66, 8, 67, 68, 29, 46, 47, 98]
  

• C₅H₇O₅
  Fragment probability: 0.97
  Fragment mass: 147.10580000000002
  Fragment main chain atoms: [21, 8, 7, 19, 29]
  Fragment all atoms: [21, 40, 41, 94, 8, 67, 68, 7, 65, 66, 19, 81, 53, 29, 46, 47, 98]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 70.0896
  Fragment main chain atoms: [17, 24]
  Fragment all atoms: [17, 79, 9, 69, 70, 15, 38, 92, 24, 84, 18, 80, 10, 71, 72, 39, 93, 42, 95]
  

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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