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

Submission ID: 62F
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₅
  Fragment probability: 1.00
  Fragment mass: 177.15480000000005
  Fragment main chain atoms: [26, 24, 22, 17, 60, 32, 92, 51, 105, 90, 49, 103, 88, 47, 101]
  Fragment all atoms: [26, 24, 22, 17, 85, 6, 75, 76, 43, 97, 60, 32, 94, 42, 92, 51, 105, 90, 49, 103, 88, 47, 101]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [23, 25, 31, 61, 18]
  Fragment all atoms: [23, 89, 48, 102, 25, 91, 50, 104, 31, 93, 41, 61, 18, 86, 8, 79, 80, 59]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 263.0561
  Fragment main chain atoms: [7, 58, 63, 62, 64, 59, 8]
  Fragment all atoms: [7, 77, 78, 58, 63, 62, 64, 59, 8, 79, 80]
  

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 131.1295
  Fragment main chain atoms: [7, 16, 21, 15]
  Fragment all atoms: [7, 77, 78, 58, 16, 84, 45, 99, 21, 87, 46, 100, 15, 83, 5, 73, 74, 40, 44, 98]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [7, 16, 21]
  Fragment all atoms: [7, 77, 78, 58, 16, 84, 45, 99, 21, 87, 46, 100]
  

• C₆H₁₂N₁O₆
  Fragment probability: 0.92
  Fragment mass: 334.1338
  Fragment main chain atoms: [8, 59, 64, 62, 63, 58, 7, 16, 21, 15]
  Fragment all atoms: [8, 79, 80, 59, 64, 62, 63, 58, 7, 77, 78, 16, 84, 45, 99, 21, 87, 46, 100, 15, 83, 5, 73, 74, 40, 44, 98]
  

• C₃H₆O₄
  Fragment probability: 0.97
  Fragment mass: 276.0747
  Fragment main chain atoms: [8, 59, 64, 62, 63, 58, 7, 16]
  Fragment all atoms: [8, 79, 80, 59, 64, 62, 63, 58, 7, 77, 78, 16, 84, 45, 99]
  

• C₄H₈O₅
  Fragment probability: 0.98
  Fragment mass: 306.1006
  Fragment main chain atoms: [8, 59, 64, 62, 63, 58, 7, 16, 21]
  Fragment all atoms: [8, 79, 80, 59, 64, 62, 63, 58, 7, 77, 78, 16, 84, 45, 99, 21, 87, 46, 100]
  

• C₅H₁₀N₁O₃
  Fragment probability: 0.73
  Fragment mass: 84.0963
  Fragment main chain atoms: [15, 21]
  Fragment all atoms: [15, 83, 5, 73, 74, 40, 44, 98, 21, 87, 16, 84, 7, 77, 78, 45, 99, 46, 100]
  

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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