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

Submission ID: XAT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.82

List of identified carbohydrate fragments:

• C₁₁H₁₇O₂
  Fragment probability: 1.00
  Fragment mass: 152.2328
  Fragment main chain atoms: [36, 26, 34, 28, 38, 40]
  Fragment all atoms: [36, 7, 8, 63, 64, 65, 66, 67, 68, 26, 91, 92, 34, 98, 42, 100, 28, 95, 96, 38, 10, 72, 73, 74, 44, 40, 24, 88, 22, 86]
  

• C₁₁H₁₇O₂
  Fragment probability: 1.00
  Fragment mass: 152.2328
  Fragment main chain atoms: [35, 25, 33, 27, 37, 39]
  Fragment all atoms: [35, 5, 6, 57, 58, 59, 60, 61, 62, 25, 89, 90, 33, 97, 41, 99, 27, 93, 94, 37, 9, 69, 70, 71, 43, 39, 23, 87, 21, 85]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [1, 29]
  Fragment all atoms: [1, 45, 46, 47, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [2, 30]
  Fragment all atoms: [2, 48, 49, 50, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 31]
  Fragment all atoms: [3, 51, 52, 53, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [4, 32]
  Fragment all atoms: [4, 54, 55, 56, 32]
  

• C₈H₆O₁
  Fragment probability: 0.25
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [21, 23]
  Fragment all atoms: [21, 85, 31, 3, 19, 51, 52, 53, 83, 23, 87, 39, 35, 37, 43]
  

• C₈H₆O₁
  Fragment probability: 0.25
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [22, 24]
  Fragment all atoms: [22, 86, 32, 4, 20, 54, 55, 56, 84, 24, 88, 40, 36, 38, 44]
  

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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