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

Submission ID: 3WV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.48
• Compound probability: 0.82

List of identified carbohydrate fragments:

• C₁₁H₁₅N₂O₄
  Fragment probability: 0.48
  Fragment mass: 214.21789999999996
  Fragment main chain atoms: [36, 27, 40, 34, 25, 33, 51, 11]
  Fragment all atoms: [36, 47, 48, 114, 27, 105, 21, 98, 99, 26, 40, 34, 45, 25, 104, 5, 64, 65, 66, 33, 110, 28, 106, 19, 94, 95, 43, 51, 11, 82, 83, 84]
  

• C₁₁H₂₀N₃O₂
  Fragment probability: 0.48
  Fragment mass: 225.2669
  Fragment main chain atoms: [8, 39, 38, 37, 41, 31, 35, 42, 9]
  Fragment all atoms: [8, 73, 74, 75, 39, 38, 6, 7, 67, 68, 69, 70, 71, 72, 37, 49, 41, 31, 108, 23, 102, 3, 2, 58, 59, 60, 55, 56, 57, 35, 46, 42, 9, 76, 77, 78]
  

• C₁₈H₃₀N₃O₃
  Fragment probability: 0.46
  Fragment mass: 296.36439999999993
  Fragment main chain atoms: [8, 39, 38, 37, 41, 31, 35, 42, 32, 29, 50, 10]
  Fragment all atoms: [8, 73, 74, 75, 39, 38, 6, 7, 67, 68, 69, 70, 71, 72, 37, 49, 41, 31, 108, 23, 102, 3, 2, 58, 59, 60, 55, 56, 57, 35, 46, 42, 32, 109, 24, 103, 4, 12, 61, 62, 63, 85, 86, 29, 107, 22, 100, 101, 30, 50, 10, 79, 80, 81]
  

• C₉H₁₆N₁O₁
  Fragment probability: 0.47
  Fragment mass: 141.1673
  Fragment main chain atoms: [9, 42, 32, 29, 50, 10]
  Fragment all atoms: [9, 76, 77, 78, 42, 32, 109, 24, 103, 4, 12, 61, 62, 63, 85, 86, 29, 107, 22, 100, 101, 30, 50, 10, 79, 80, 81]
  

• C₁₅H₂₁N₂O₃
  Fragment probability: 0.42
  Fragment mass: 266.31540000000007
  Fragment main chain atoms: [10, 50, 29, 32, 42, 35, 31, 41, 37, 38]
  Fragment all atoms: [10, 79, 80, 81, 50, 29, 107, 22, 100, 101, 30, 32, 109, 24, 103, 4, 12, 61, 62, 63, 85, 86, 42, 35, 46, 31, 108, 23, 102, 3, 2, 58, 59, 60, 55, 56, 57, 41, 37, 49, 38]
  

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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