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

Submission ID: N4M
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₅H₈O₅
  Fragment probability: 1.00
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [25, 24, 19, 51, 29]
  Fragment all atoms: [25, 83, 43, 96, 24, 82, 42, 95, 19, 79, 11, 72, 73, 50, 51, 29, 84, 49]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 117.12280000000001
  Fragment main chain atoms: [10, 17, 23, 16]
  Fragment all atoms: [10, 70, 71, 49, 17, 77, 38, 92, 23, 81, 41, 94, 16, 76, 9, 68, 69, 14, 37, 91]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [10, 17, 23]
  Fragment all atoms: [10, 70, 71, 49, 17, 77, 38, 92, 23, 81, 41, 94]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 211.0863
  Fragment main chain atoms: [11, 50, 53, 52, 18, 28]
  Fragment all atoms: [11, 72, 73, 50, 53, 52, 18, 78, 7, 64, 65, 8, 66, 67, 28, 46, 45, 97]
  

• C₅H₇O₅
  Fragment probability: 0.97
  Fragment mass: 147.10580000000002
  Fragment main chain atoms: [20, 8, 7, 18, 28]
  Fragment all atoms: [20, 39, 40, 93, 8, 66, 67, 7, 64, 65, 18, 78, 52, 28, 46, 45, 97]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 70.0896
  Fragment main chain atoms: [16, 23]
  Fragment all atoms: [16, 76, 9, 68, 69, 14, 37, 91, 23, 81, 17, 77, 10, 70, 71, 38, 92, 41, 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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