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

Submission ID: 48F
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [33, 15, 12, 11, 8]
  Fragment all atoms: [33, 15, 50, 20, 12, 49, 26, 57, 11, 48, 25, 56, 8, 46, 3, 41, 42, 32]
  

• C₅H₉O₅
  Fragment probability: 0.99
  Fragment mass: 149.12160000000003
  Fragment main chain atoms: [1, 6, 10, 7, 2]
  Fragment all atoms: [1, 37, 38, 21, 53, 6, 22, 10, 47, 24, 55, 7, 45, 23, 54, 2, 39, 40, 31]
  

• C₆H₁₁O₇
  Fragment probability: 0.95
  Fragment mass: 352.1259
  Fragment main chain atoms: [1, 6, 10, 7, 2, 31, 35, 34, 36, 32, 3]
  Fragment all atoms: [1, 37, 38, 21, 53, 6, 22, 10, 47, 24, 55, 7, 45, 23, 54, 2, 39, 40, 31, 35, 34, 36, 32, 3, 41, 42]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 73.0704
  Fragment main chain atoms: [1, 6]
  Fragment all atoms: [1, 37, 38, 21, 53, 6, 22]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [1, 6, 10]
  Fragment all atoms: [1, 37, 38, 21, 53, 6, 22, 10, 47, 24, 55]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 263.0561
  Fragment main chain atoms: [2, 31, 35, 34, 36, 32, 3]
  Fragment all atoms: [2, 39, 40, 31, 35, 34, 36, 32, 3, 41, 42]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [2, 7]
  Fragment all atoms: [2, 39, 40, 31, 7, 45, 23, 54]
  

• C₅H₈O₄
  Fragment probability: 0.80
  Fragment mass: 101.0805
  Fragment main chain atoms: [2, 7, 10]
  Fragment all atoms: [2, 39, 40, 31, 7, 45, 23, 54, 10, 47, 6, 1, 37, 38, 22, 24, 55]
  

• C₃H₆O₄
  Fragment probability: 0.97
  Fragment mass: 276.0747
  Fragment main chain atoms: [3, 32, 36, 34, 35, 31, 2, 7]
  Fragment all atoms: [3, 41, 42, 32, 36, 34, 35, 31, 2, 39, 40, 7, 45, 23, 54]
  

• C₆H₁₀O₆
  Fragment probability: 0.98
  Fragment mass: 304.0848
  Fragment main chain atoms: [3, 32, 36, 34, 35, 31, 2, 7, 10]
  Fragment all atoms: [3, 41, 42, 32, 36, 34, 35, 31, 2, 39, 40, 7, 45, 23, 54, 10, 47, 6, 1, 37, 38, 22, 24, 55]
  

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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