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

Submission ID: FCG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.40

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [22, 23, 26, 54, 18]
  Fragment all atoms: [22, 83, 44, 96, 23, 84, 45, 97, 26, 85, 38, 54, 18, 80, 9, 74, 75, 53]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 263.0561
  Fragment main chain atoms: [8, 52, 56, 55, 57, 53, 9]
  Fragment all atoms: [8, 72, 73, 52, 56, 55, 57, 53, 9, 74, 75]
  

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 131.1295
  Fragment main chain atoms: [8, 17, 21, 16]
  Fragment all atoms: [8, 72, 73, 52, 17, 79, 41, 93, 21, 82, 43, 95, 16, 78, 7, 70, 71, 37, 40, 92]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [8, 17, 21]
  Fragment all atoms: [8, 72, 73, 52, 17, 79, 41, 93, 21, 82, 43, 95]
  

• C₆H₁₂N₁O₆
  Fragment probability: 0.92
  Fragment mass: 334.1338
  Fragment main chain atoms: [9, 53, 57, 55, 56, 52, 8, 17, 21, 16]
  Fragment all atoms: [9, 74, 75, 53, 57, 55, 56, 52, 8, 72, 73, 17, 79, 41, 93, 21, 82, 43, 95, 16, 78, 7, 70, 71, 37, 40, 92]
  

• C₃H₆O₄
  Fragment probability: 0.97
  Fragment mass: 276.0747
  Fragment main chain atoms: [9, 53, 57, 55, 56, 52, 8, 17]
  Fragment all atoms: [9, 74, 75, 53, 57, 55, 56, 52, 8, 72, 73, 17, 79, 41, 93]
  

• C₄H₈O₅
  Fragment probability: 0.98
  Fragment mass: 306.1006
  Fragment main chain atoms: [9, 53, 57, 55, 56, 52, 8, 17, 21]
  Fragment all atoms: [9, 74, 75, 53, 57, 55, 56, 52, 8, 72, 73, 17, 79, 41, 93, 21, 82, 43, 95]
  

• C₅H₁₀N₁O₃
  Fragment probability: 0.73
  Fragment mass: 84.0963
  Fragment main chain atoms: [16, 21]
  Fragment all atoms: [16, 78, 7, 70, 71, 37, 40, 92, 21, 82, 17, 79, 8, 72, 73, 41, 93, 43, 95]
  

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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