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

Submission ID: 3VV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [33, 32, 38, 61, 28]
  Fragment all atoms: [33, 123, 62, 32, 122, 49, 130, 38, 125, 46, 61, 28, 121, 24, 115, 116, 59]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [24, 59, 65, 63, 66, 60, 25]
  Fragment all atoms: [24, 115, 116, 59, 65, 63, 66, 60, 25, 117, 118, 39, 2, 3, 34, 71, 72, 73, 74, 75, 76, 124]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [25, 39, 2]
  Fragment all atoms: [25, 117, 118, 60, 39, 3, 34, 74, 75, 76, 124, 37, 50, 131, 2, 71, 72, 73]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [25, 39, 34, 37]
  Fragment all atoms: [25, 117, 118, 60, 39, 2, 3, 71, 72, 73, 74, 75, 76, 34, 124, 50, 131, 37, 51, 42]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [25, 39]
  Fragment all atoms: [25, 117, 118, 60, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 39]
  Fragment all atoms: [2, 71, 72, 73, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 39]
  Fragment all atoms: [3, 74, 75, 76, 39]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [37, 34, 39]
  Fragment all atoms: [37, 51, 42, 34, 124, 50, 131, 39]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 12]
  Fragment all atoms: [11, 91, 10, 89, 90, 9, 87, 88, 12, 92, 13, 93, 94, 14, 95, 96]
  

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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