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

Submission ID: 50G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.95

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₅
  Fragment probability: 1.00
  Fragment mass: 177.15480000000005
  Fragment main chain atoms: [24, 22, 20, 17, 57, 28, 89, 50, 106, 48, 87, 104, 46, 85, 102]
  Fragment all atoms: [24, 22, 20, 17, 82, 5, 65, 66, 43, 99, 57, 28, 93, 40, 89, 50, 106, 48, 87, 104, 46, 85, 102]
  

• C₆H₁₁N₁O₅
  Fragment probability: 1.00
  Fragment mass: 177.15480000000005
  Fragment main chain atoms: [25, 23, 21, 18, 58, 29, 51, 90, 107, 88, 49, 105, 86, 47, 103]
  Fragment all atoms: [25, 23, 21, 18, 83, 6, 67, 68, 44, 100, 58, 29, 94, 41, 51, 90, 107, 88, 49, 105, 86, 47, 103]
  

• C₆H₁₁N₁O₅
  Fragment probability: 1.00
  Fragment mass: 177.15480000000005
  Fragment main chain atoms: [16, 19, 26, 30, 59, 27, 45, 84, 101, 52, 91, 108, 53, 95, 109]
  Fragment all atoms: [16, 81, 4, 63, 64, 42, 98, 19, 26, 30, 59, 27, 92, 39, 45, 84, 101, 52, 91, 108, 53, 95, 109]
  

• C₁₀H₁₂N₃O₃
  Fragment probability: 0.39
  Fragment mass: 182.17619999999997
  Fragment main chain atoms: [7, 54, 10, 31, 11, 55, 8]
  Fragment all atoms: [7, 69, 70, 13, 1, 60, 33, 54, 10, 75, 76, 31, 12, 79, 80, 56, 32, 11, 77, 78, 55, 8, 71, 72, 14, 2, 61, 34]
  

• C₁₀H₁₂N₃O₃
  Fragment probability: 0.39
  Fragment mass: 182.17619999999997
  Fragment main chain atoms: [7, 54, 10, 31, 12, 56, 9]
  Fragment all atoms: [7, 69, 70, 13, 1, 60, 33, 54, 10, 75, 76, 31, 11, 77, 78, 55, 32, 12, 79, 80, 56, 9, 73, 74, 15, 3, 62, 35]
  

• C₇H₉N₂O₁
  Fragment probability: 0.34
  Fragment mass: 98.103
  Fragment main chain atoms: [7, 54, 10]
  Fragment all atoms: [7, 69, 70, 13, 1, 60, 33, 54, 10, 75, 76, 31, 12, 11, 79, 80, 77, 78, 32]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 142.1323
  Fragment main chain atoms: [7, 54, 10, 31, 11]
  Fragment all atoms: [7, 69, 70, 13, 1, 60, 33, 54, 10, 75, 76, 31, 12, 79, 80, 56, 32, 11, 77, 78, 55]
  

• C₅H₅N₁O₁
  Fragment probability: 0.32
  Fragment mass: 126.13289999999999
  Fragment main chain atoms: [7, 54, 10, 31]
  Fragment all atoms: [7, 69, 70, 13, 1, 60, 33, 54, 10, 75, 76, 31]
  

• C₁₀H₁₂N₃O₃
  Fragment probability: 0.39
  Fragment mass: 182.17619999999997
  Fragment main chain atoms: [8, 55, 11, 31, 12, 56, 9]
  Fragment all atoms: [8, 71, 72, 14, 2, 61, 34, 55, 11, 77, 78, 31, 10, 75, 76, 54, 32, 12, 79, 80, 56, 9, 73, 74, 15, 3, 62, 35]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 142.1323
  Fragment main chain atoms: [8, 55, 11, 31, 10]
  Fragment all atoms: [8, 71, 72, 14, 2, 61, 34, 55, 11, 77, 78, 31, 12, 79, 80, 56, 32, 10, 75, 76, 54]
  

• C₇H₉N₂O₁
  Fragment probability: 0.34
  Fragment mass: 98.103
  Fragment main chain atoms: [8, 55, 11]
  Fragment all atoms: [8, 71, 72, 14, 2, 61, 34, 55, 11, 77, 78, 31, 10, 12, 75, 76, 79, 80, 32]
  

• C₅H₅N₁O₁
  Fragment probability: 0.32
  Fragment mass: 126.13289999999999
  Fragment main chain atoms: [8, 55, 11, 31]
  Fragment all atoms: [8, 71, 72, 14, 2, 61, 34, 55, 11, 77, 78, 31]
  

• C₇H₉N₂O₃
  Fragment probability: 0.47
  Fragment mass: 142.1323
  Fragment main chain atoms: [9, 56, 12, 31, 10]
  Fragment all atoms: [9, 73, 74, 15, 3, 62, 35, 56, 12, 79, 80, 31, 11, 77, 78, 55, 32, 10, 75, 76, 54]
  

• C₇H₉N₂O₁
  Fragment probability: 0.34
  Fragment mass: 98.103
  Fragment main chain atoms: [9, 56, 12]
  Fragment all atoms: [9, 73, 74, 15, 3, 62, 35, 56, 12, 79, 80, 31, 10, 11, 75, 76, 77, 78, 32]
  

• C₅H₅N₁O₁
  Fragment probability: 0.32
  Fragment mass: 126.13289999999999
  Fragment main chain atoms: [9, 56, 12, 31]
  Fragment all atoms: [9, 73, 74, 15, 3, 62, 35, 56, 12, 79, 80, 31]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 102.0884
  Fragment main chain atoms: [10, 31, 11]
  Fragment all atoms: [10, 75, 76, 54, 31, 12, 79, 80, 56, 32, 11, 77, 78, 55]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 86.089
  Fragment main chain atoms: [10, 31]
  Fragment all atoms: [10, 75, 76, 54, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 86.089
  Fragment main chain atoms: [11, 31]
  Fragment all atoms: [11, 77, 78, 55, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 86.089
  Fragment main chain atoms: [12, 31]
  Fragment all atoms: [12, 79, 80, 56, 31]
  

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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