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

Submission ID: 5NG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [30, 28, 40, 84, 22]
  Fragment all atoms: [30, 142, 86, 28, 140, 60, 156, 40, 146, 56, 84, 22, 138, 14, 127, 128, 80]
  

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [29, 27, 39, 83, 21]
  Fragment all atoms: [29, 141, 85, 27, 139, 59, 155, 39, 145, 55, 83, 21, 137, 13, 125, 126, 79]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [13, 79, 91, 87, 93, 81, 15]
  Fragment all atoms: [13, 125, 126, 79, 91, 87, 93, 81, 15, 129, 130, 41, 1, 2, 31, 97, 98, 99, 100, 101, 102, 143]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [14, 80, 92, 88, 94, 82, 16]
  Fragment all atoms: [14, 127, 128, 80, 92, 88, 94, 82, 16, 131, 132, 42, 32, 3, 4, 144, 103, 104, 105, 106, 107, 108]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [15, 41, 1]
  Fragment all atoms: [15, 129, 130, 81, 41, 2, 31, 100, 101, 102, 143, 37, 61, 157, 1, 97, 98, 99]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [15, 41, 31, 37]
  Fragment all atoms: [15, 129, 130, 81, 41, 1, 2, 97, 98, 99, 100, 101, 102, 31, 143, 61, 157, 37, 63, 47]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [15, 41]
  Fragment all atoms: [15, 129, 130, 81, 41]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [16, 42, 3]
  Fragment all atoms: [16, 131, 132, 82, 42, 32, 4, 144, 38, 62, 158, 106, 107, 108, 3, 103, 104, 105]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [16, 42, 32, 38]
  Fragment all atoms: [16, 131, 132, 82, 42, 3, 4, 103, 104, 105, 106, 107, 108, 32, 144, 62, 158, 38, 64, 48]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [16, 42]
  Fragment all atoms: [16, 131, 132, 82, 42]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 41]
  Fragment all atoms: [1, 97, 98, 99, 41]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 41]
  Fragment all atoms: [2, 100, 101, 102, 41]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 42]
  Fragment all atoms: [3, 103, 104, 105, 42]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [4, 42]
  Fragment all atoms: [4, 106, 107, 108, 42]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [37, 31, 41]
  Fragment all atoms: [37, 63, 47, 31, 143, 61, 157, 41]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [38, 32, 42]
  Fragment all atoms: [38, 64, 48, 32, 144, 62, 158, 42]
  

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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