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

Submission ID: 6QA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [25, 24, 30, 58, 20]
  Fragment all atoms: [25, 103, 59, 24, 102, 44, 113, 30, 105, 39, 58, 20, 101, 13, 92, 93, 55]
  

• C₆H₁₁O₄
  Fragment probability: 1.00
  Fragment mass: 147.14870000000005
  Fragment main chain atoms: [18, 12, 19, 31, 57, 17, 99, 40, 111, 41, 100, 112]
  Fragment all atoms: [18, 12, 90, 91, 19, 31, 106, 54, 57, 17, 98, 1, 65, 66, 67, 99, 40, 111, 41, 100, 112]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [13, 55, 62, 60, 63, 56, 14]
  Fragment all atoms: [13, 92, 93, 55, 62, 60, 63, 56, 14, 94, 95, 32, 2, 3, 26, 68, 69, 70, 71, 72, 73, 104]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 32, 2]
  Fragment all atoms: [14, 94, 95, 56, 32, 3, 26, 71, 72, 73, 104, 29, 45, 114, 2, 68, 69, 70]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [14, 32, 26, 29]
  Fragment all atoms: [14, 94, 95, 56, 32, 2, 3, 68, 69, 70, 71, 72, 73, 26, 104, 45, 114, 29, 46, 35]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 32]
  Fragment all atoms: [14, 94, 95, 56, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 32]
  Fragment all atoms: [2, 68, 69, 70, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 32]
  Fragment all atoms: [3, 71, 72, 73, 32]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [29, 26, 32]
  Fragment all atoms: [29, 46, 35, 26, 104, 45, 114, 32]
  

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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