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

Submission ID: 6PE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.70

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [12, 24, 27, 25, 14, 15, 13]
  Fragment all atoms: [12, 52, 53, 11, 50, 51, 18, 24, 27, 25, 14, 56, 57, 15, 58, 26, 13, 54, 55, 23]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 182.0914
  Fragment main chain atoms: [12, 24, 27, 25, 14]
  Fragment all atoms: [12, 52, 53, 11, 50, 51, 18, 24, 27, 25, 14, 56, 57]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 238.15450000000004
  Fragment main chain atoms: [12, 24, 27, 25, 14, 15, 13, 23, 16]
  Fragment all atoms: [12, 52, 53, 11, 50, 51, 18, 24, 27, 25, 14, 56, 57, 15, 58, 26, 13, 54, 55, 23, 16, 9, 46, 47, 7, 42, 43, 19]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 238.15449999999998
  Fragment main chain atoms: [12, 24, 27, 25, 14, 15, 26, 17]
  Fragment all atoms: [12, 52, 53, 11, 50, 51, 18, 24, 27, 25, 14, 56, 57, 15, 58, 13, 54, 55, 23, 26, 17, 10, 48, 49, 8, 44, 45, 20]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [13, 15, 14]
  Fragment all atoms: [13, 54, 55, 23, 15, 58, 26, 14, 56, 57, 25]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [13, 23, 16]
  Fragment all atoms: [13, 54, 55, 23, 16, 9, 46, 47, 7, 42, 43, 19]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [13, 15, 26, 17]
  Fragment all atoms: [13, 54, 55, 23, 15, 58, 14, 56, 57, 25, 26, 17, 10, 48, 49, 8, 44, 45, 20]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [14, 15, 13, 23, 16]
  Fragment all atoms: [14, 56, 57, 25, 15, 58, 26, 13, 54, 55, 23, 16, 9, 46, 47, 7, 42, 43, 19]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [16, 23, 13, 15, 26, 17]
  Fragment all atoms: [16, 9, 46, 47, 7, 42, 43, 19, 23, 13, 54, 55, 15, 58, 14, 56, 57, 25, 26, 17, 10, 48, 49, 8, 44, 45, 20]
  

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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