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

Submission ID: 3WZ
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: [35, 26, 39, 33, 24, 32, 50, 10]
  Fragment all atoms: [35, 47, 46, 111, 26, 101, 20, 94, 95, 25, 39, 33, 44, 24, 100, 5, 63, 64, 65, 32, 106, 27, 102, 18, 90, 91, 42, 50, 10, 78, 79, 80]
  

• C₄H₆N₂O₁
  Fragment probability: 0.40
  Fragment mass: 70.0896
  Fragment main chain atoms: [6, 37, 7]
  Fragment all atoms: [6, 66, 67, 68, 37, 36, 48, 40, 38, 7, 69, 70, 71]
  

• C₁₀H₁₇N₃O₂
  Fragment probability: 0.46
  Fragment mass: 195.21790000000001
  Fragment main chain atoms: [6, 37, 36, 40, 30, 34, 41, 8]
  Fragment all atoms: [6, 66, 67, 68, 37, 7, 69, 70, 71, 38, 36, 48, 40, 30, 104, 22, 98, 3, 2, 57, 58, 59, 54, 55, 56, 34, 45, 41, 8, 72, 73, 74]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 37]
  Fragment all atoms: [6, 66, 67, 68, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 37]
  Fragment all atoms: [7, 69, 70, 71, 37]
  

• C₉H₁₆N₁O₁
  Fragment probability: 0.47
  Fragment mass: 141.1673
  Fragment main chain atoms: [8, 41, 31, 28, 49, 9]
  Fragment all atoms: [8, 72, 73, 74, 41, 31, 105, 23, 99, 4, 11, 60, 61, 62, 81, 82, 28, 103, 21, 96, 97, 29, 49, 9, 75, 76, 77]
  

• C₈H₁₁N₂O₂
  Fragment probability: 0.42
  Fragment mass: 195.21790000000001
  Fragment main chain atoms: [8, 41, 34, 30, 40, 36, 37]
  Fragment all atoms: [8, 72, 73, 74, 41, 34, 45, 30, 104, 22, 98, 3, 2, 57, 58, 59, 54, 55, 56, 40, 36, 48, 37]
  

• C₁₅H₂₁N₂O₃
  Fragment probability: 0.42
  Fragment mass: 266.31540000000007
  Fragment main chain atoms: [9, 49, 28, 31, 41, 34, 30, 40, 36, 37]
  Fragment all atoms: [9, 75, 76, 77, 49, 28, 103, 21, 96, 97, 29, 31, 105, 23, 99, 4, 11, 60, 61, 62, 81, 82, 41, 34, 45, 30, 104, 22, 98, 3, 2, 57, 58, 59, 54, 55, 56, 40, 36, 48, 37]
  

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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