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

Submission ID: PAJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.66

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [9, 10, 14, 30, 7]
  Fragment all atoms: [9, 46, 23, 53, 10, 47, 24, 54, 14, 49, 21, 30, 7, 45, 3, 39, 40, 29]
  

• C₇H₁₃O₅
  Fragment probability: 0.82
  Fragment mass: 270.17310000000003
  Fragment main chain atoms: [3, 29, 32, 31, 15, 11, 16, 4]
  Fragment all atoms: [3, 39, 40, 29, 32, 31, 15, 26, 11, 48, 25, 55, 16, 1, 2, 33, 34, 35, 36, 37, 38, 4, 41, 42, 22, 52]
  

• C₄H₄O₄
  Fragment probability: 0.95
  Fragment mass: 181.0604
  Fragment main chain atoms: [3, 29, 32, 31, 15]
  Fragment all atoms: [3, 39, 40, 29, 32, 31, 15, 11, 48, 16, 25, 55, 26]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 147.14870000000002
  Fragment main chain atoms: [4, 16, 11, 15]
  Fragment all atoms: [4, 41, 42, 22, 52, 16, 1, 2, 33, 34, 35, 36, 37, 38, 11, 48, 25, 55, 15, 31, 26]
  

• C₆H₁₁O₂
  Fragment probability: 0.62
  Fragment mass: 86.13190000000002
  Fragment main chain atoms: [4, 16, 1]
  Fragment all atoms: [4, 41, 42, 22, 52, 16, 11, 2, 48, 15, 25, 55, 36, 37, 38, 1, 33, 34, 35]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 86.13190000000002
  Fragment main chain atoms: [4, 16]
  Fragment all atoms: [4, 41, 42, 22, 52, 16]
  

• C₃H₂O₃
  Fragment probability: 0.93
  Fragment mass: 147.14870000000005
  Fragment main chain atoms: [15, 11, 16]
  Fragment all atoms: [15, 31, 26, 11, 48, 25, 55, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 16]
  Fragment all atoms: [1, 33, 34, 35, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 36, 37, 38, 16]
  

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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