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

Submission ID: 48N
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [36, 17, 14, 13, 9]
  Fragment all atoms: [36, 17, 55, 23, 14, 54, 29, 61, 13, 53, 28, 60, 9, 52, 4, 46, 47, 35]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 263.0561
  Fragment main chain atoms: [3, 34, 38, 37, 39, 35, 4]
  Fragment all atoms: [3, 44, 45, 34, 38, 37, 39, 35, 4, 46, 47]
  

• C₇H₁₀N₁O₅
  Fragment probability: 0.67
  Fragment mass: 188.1576
  Fragment main chain atoms: [3, 8, 12, 7, 19, 2, 10]
  Fragment all atoms: [3, 44, 45, 34, 8, 51, 24, 58, 12, 27, 7, 50, 1, 40, 41, 42, 19, 2, 43, 10, 25, 26, 59]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 130.1216
  Fragment main chain atoms: [3, 8, 12, 7, 1]
  Fragment all atoms: [3, 44, 45, 34, 8, 51, 24, 58, 12, 27, 7, 50, 19, 1, 40, 41, 42]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 188.1576
  Fragment main chain atoms: [3, 8, 12, 7, 19, 2]
  Fragment all atoms: [3, 44, 45, 34, 8, 51, 24, 58, 12, 27, 7, 50, 1, 40, 41, 42, 19, 2, 43]
  

• C₈H₁₂N₁O₇
  Fragment probability: 0.76
  Fragment mass: 391.16189999999995
  Fragment main chain atoms: [4, 35, 39, 37, 38, 34, 3, 8, 12, 7, 19, 2, 10]
  Fragment all atoms: [4, 46, 47, 35, 39, 37, 38, 34, 3, 44, 45, 8, 51, 24, 58, 12, 27, 7, 50, 1, 40, 41, 42, 19, 2, 43, 10, 25, 26, 59]
  

• C₆H₁₀N₁O₅
  Fragment probability: 0.77
  Fragment mass: 302.0921
  Fragment main chain atoms: [4, 35, 39, 37, 38, 34, 3, 8, 12]
  Fragment all atoms: [4, 46, 47, 35, 39, 37, 38, 34, 3, 44, 45, 8, 51, 24, 58, 12, 7, 50, 1, 40, 41, 42, 19, 27]
  

• C₇H₁₁N₁O₅
  Fragment probability: 0.70
  Fragment mass: 391.16189999999995
  Fragment main chain atoms: [4, 35, 39, 37, 38, 34, 3, 8, 12, 7, 19, 2]
  Fragment all atoms: [4, 46, 47, 35, 39, 37, 38, 34, 3, 44, 45, 8, 51, 24, 58, 12, 27, 7, 50, 1, 40, 41, 42, 19, 2, 43]
  

• C₆H₇N₁O₃
  Fragment probability: 0.50
  Fragment mass: 128.1058
  Fragment main chain atoms: [10, 2, 19, 7, 1]
  Fragment all atoms: [10, 25, 26, 59, 2, 43, 19, 7, 50, 12, 8, 51, 27, 1, 40, 41, 42]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 142.13230000000001
  Fragment main chain atoms: [10, 2, 19, 7, 12]
  Fragment all atoms: [10, 25, 26, 59, 2, 43, 19, 7, 50, 1, 40, 41, 42, 12, 27]
  

• C₃H₄N₁O₁
  Fragment probability: 0.43
  Fragment mass: 84.0963
  Fragment main chain atoms: [1, 7, 12]
  Fragment all atoms: [1, 40, 41, 42, 7, 50, 19, 12, 27]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 128.10580000000002
  Fragment main chain atoms: [1, 7, 19, 2]
  Fragment all atoms: [1, 40, 41, 42, 7, 50, 12, 8, 51, 27, 19, 2, 43]
  

• C₄H₅N₁O₁
  Fragment probability: 0.39
  Fragment mass: 142.13230000000001
  Fragment main chain atoms: [12, 7, 19, 2]
  Fragment all atoms: [12, 27, 7, 50, 1, 40, 41, 42, 19, 2, 43]
  

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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