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

Submission ID: BE3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₁₄H₁₄N₂O₆
  Fragment probability: 0.43
  Fragment mass: 226.18240000000003
  Fragment main chain atoms: [19, 49, 35, 33, 34, 36, 50, 20]
  Fragment all atoms: [19, 71, 72, 21, 7, 15, 57, 65, 49, 35, 81, 37, 47, 41, 33, 79, 45, 87, 34, 80, 46, 88, 36, 82, 38, 48, 42, 50, 20, 73, 74, 22, 8, 16, 58, 66]
  

• C₉H₁₀N₁O₄
  Fragment probability: 0.47
  Fragment mass: 126.1098
  Fragment main chain atoms: [19, 49, 35, 33]
  Fragment all atoms: [19, 71, 72, 21, 7, 15, 57, 65, 49, 35, 81, 37, 47, 41, 33, 79, 34, 80, 36, 82, 46, 88, 45, 87]
  

• C₈H₉N₁O₄
  Fragment probability: 0.50
  Fragment mass: 155.1278
  Fragment main chain atoms: [19, 49, 35, 33, 34]
  Fragment all atoms: [19, 71, 72, 21, 7, 15, 57, 65, 49, 35, 81, 37, 47, 41, 33, 79, 45, 87, 34, 80, 46, 88]
  

• C₆H₅N₁O₂
  Fragment probability: 0.35
  Fragment mass: 96.0839
  Fragment main chain atoms: [19, 49, 35]
  Fragment all atoms: [19, 71, 72, 21, 7, 15, 57, 65, 49, 35, 81, 37, 47, 41]
  

• C₁₀H₁₀N₂O₆
  Fragment probability: 0.50
  Fragment mass: 184.14580000000004
  Fragment main chain atoms: [19, 49, 35, 33, 34, 36]
  Fragment all atoms: [19, 71, 72, 21, 7, 15, 57, 65, 49, 35, 81, 37, 47, 41, 33, 79, 45, 87, 34, 80, 46, 88, 36, 82, 38, 48, 42, 50]
  

• C₈H₈N₁O₃
  Fragment probability: 0.41
  Fragment mass: 113.0912
  Fragment main chain atoms: [19, 49, 35, 37]
  Fragment all atoms: [19, 71, 72, 21, 7, 15, 57, 65, 49, 35, 81, 33, 79, 34, 80, 45, 87, 37, 47, 41]
  

• C₈H₉N₁O₄
  Fragment probability: 0.50
  Fragment mass: 155.1278
  Fragment main chain atoms: [20, 50, 36, 34, 33]
  Fragment all atoms: [20, 73, 74, 22, 8, 16, 58, 66, 50, 36, 82, 38, 48, 42, 34, 80, 46, 88, 33, 79, 45, 87]
  

• C₉H₁₀N₁O₄
  Fragment probability: 0.47
  Fragment mass: 126.1098
  Fragment main chain atoms: [20, 50, 36, 34]
  Fragment all atoms: [20, 73, 74, 22, 8, 16, 58, 66, 50, 36, 82, 38, 48, 42, 34, 80, 33, 79, 35, 81, 45, 87, 46, 88]
  

• C₁₀H₁₀N₂O₆
  Fragment probability: 0.50
  Fragment mass: 184.14580000000004
  Fragment main chain atoms: [20, 50, 36, 34, 33, 35]
  Fragment all atoms: [20, 73, 74, 22, 8, 16, 58, 66, 50, 36, 82, 38, 48, 42, 34, 80, 46, 88, 33, 79, 45, 87, 35, 81, 37, 47, 41, 49]
  

• C₆H₅N₁O₂
  Fragment probability: 0.35
  Fragment mass: 96.0839
  Fragment main chain atoms: [20, 50, 36]
  Fragment all atoms: [20, 73, 74, 22, 8, 16, 58, 66, 50, 36, 82, 38, 48, 42]
  

• C₈H₈N₁O₃
  Fragment probability: 0.41
  Fragment mass: 113.0912
  Fragment main chain atoms: [20, 50, 36, 38]
  Fragment all atoms: [20, 73, 74, 22, 8, 16, 58, 66, 50, 36, 82, 34, 80, 33, 79, 46, 88, 38, 48, 42]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 84.0732
  Fragment main chain atoms: [33, 34]
  Fragment all atoms: [33, 79, 45, 87, 34, 80, 46, 88]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 84.0732
  Fragment main chain atoms: [33, 35]
  Fragment all atoms: [33, 79, 34, 80, 36, 82, 46, 88, 45, 87, 35, 81, 37, 47, 41, 49]
  

• C₄H₅N₁O₄
  Fragment probability: 0.86
  Fragment mass: 113.0912
  Fragment main chain atoms: [33, 34, 36]
  Fragment all atoms: [33, 79, 45, 87, 34, 80, 46, 88, 36, 82, 38, 48, 42, 50]
  

• C₄H₅N₁O₄
  Fragment probability: 0.86
  Fragment mass: 113.0912
  Fragment main chain atoms: [34, 33, 35]
  Fragment all atoms: [34, 80, 46, 88, 33, 79, 45, 87, 35, 81, 37, 47, 41, 49]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 84.0732
  Fragment main chain atoms: [34, 36]
  Fragment all atoms: [34, 80, 33, 79, 35, 81, 45, 87, 46, 88, 36, 82, 38, 48, 42, 50]
  

• C₆H₆N₂O₆
  Fragment probability: 0.81
  Fragment mass: 142.10920000000002
  Fragment main chain atoms: [35, 33, 34, 36]
  Fragment all atoms: [35, 81, 37, 47, 41, 49, 33, 79, 45, 87, 34, 80, 46, 88, 36, 82, 38, 48, 42, 50]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 71.0546
  Fragment main chain atoms: [35, 37]
  Fragment all atoms: [35, 81, 49, 37, 47, 41]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 71.0546
  Fragment main chain atoms: [36, 38]
  Fragment all atoms: [36, 82, 50, 38, 48, 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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