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

Submission ID: A86
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₁₁H₁₇O₂
  Fragment probability: 1.00
  Fragment mass: 153.2407
  Fragment main chain atoms: [41, 25, 34, 24, 39, 42]
  Fragment all atoms: [41, 11, 79, 80, 81, 48, 25, 95, 96, 34, 103, 44, 105, 24, 93, 94, 39, 8, 9, 70, 71, 72, 73, 74, 75, 42, 28, 101, 102, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [1, 29]
  Fragment all atoms: [1, 49, 50, 51, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [2, 30]
  Fragment all atoms: [2, 52, 53, 54, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 31]
  Fragment all atoms: [3, 55, 56, 57, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [4, 32]
  Fragment all atoms: [4, 58, 59, 60, 32]
  

• C₇H₇O₁
  Fragment probability: 0.32
  Fragment mass: 66.1009
  Fragment main chain atoms: [4, 32, 36]
  Fragment all atoms: [4, 58, 59, 60, 32, 21, 91, 15, 85, 36, 28, 101, 102, 42, 45]
  

• C₈H₈O₁
  Fragment probability: 0.31
  Fragment mass: 79.11949999999999
  Fragment main chain atoms: [21, 32, 36]
  Fragment all atoms: [21, 91, 15, 85, 20, 90, 32, 4, 58, 59, 60, 36, 28, 101, 102, 42, 45]
  

• C₄H₂O₁
  Fragment probability: 0.25
  Fragment mass: 66.1009
  Fragment main chain atoms: [32, 36]
  Fragment all atoms: [32, 36, 28, 101, 102, 42, 45]
  

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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