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

Submission ID: 2F7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 209.11670000000004
  Fragment main chain atoms: [10, 36, 37, 25, 14, 20]
  Fragment all atoms: [10, 54, 55, 15, 58, 21, 23, 36, 37, 25, 14, 57, 8, 50, 51, 9, 52, 53, 20, 31, 30, 64]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 103.0765
  Fragment main chain atoms: [10, 15, 21]
  Fragment all atoms: [10, 54, 55, 36, 15, 58, 23, 21, 32, 33, 65]
  

• C₉H₁₄N₂O₄
  Fragment probability: 0.55
  Fragment mass: 201.19930000000002
  Fragment main chain atoms: [10, 15, 23, 19, 17, 11, 2]
  Fragment all atoms: [10, 54, 55, 36, 15, 58, 21, 32, 33, 65, 23, 19, 29, 17, 59, 24, 11, 56, 3, 44, 45, 1, 38, 39, 40, 2, 41, 42, 43]
  

• C₉H₁₁N₂O₅
  Fragment probability: 0.53
  Fragment mass: 196.15980000000002
  Fragment main chain atoms: [10, 15, 23, 19, 17, 24, 18]
  Fragment all atoms: [10, 54, 55, 36, 15, 58, 21, 32, 33, 65, 23, 19, 29, 17, 59, 11, 56, 3, 2, 44, 45, 41, 42, 43, 24, 18, 28]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [16, 9, 8, 14, 20]
  Fragment all atoms: [16, 27, 26, 63, 9, 52, 53, 8, 50, 51, 14, 57, 25, 20, 31, 30, 64]
  

• C₇H₁₀N₂O₅
  Fragment probability: 0.62
  Fragment mass: 254.13410000000005
  Fragment main chain atoms: [20, 14, 25, 37, 36, 10, 15, 21]
  Fragment all atoms: [20, 31, 30, 64, 14, 57, 8, 50, 51, 9, 52, 53, 25, 37, 36, 10, 54, 55, 15, 58, 23, 21, 32, 33, 65]
  

• C₁₃H₁₇N₃O₇
  Fragment probability: 0.53
  Fragment mass: 347.2174
  Fragment main chain atoms: [20, 14, 25, 37, 36, 10, 15, 23, 19, 17, 24, 18]
  Fragment all atoms: [20, 31, 30, 64, 14, 57, 8, 50, 51, 9, 52, 53, 25, 37, 36, 10, 54, 55, 15, 58, 21, 32, 33, 65, 23, 19, 29, 17, 59, 11, 56, 3, 2, 44, 45, 41, 42, 43, 24, 18, 28]
  

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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