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

Submission ID: F42
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.66

List of identified carbohydrate fragments:

• C₈H₁₂N₁O₅
  Fragment probability: 0.65
  Fragment mass: 283.17189999999994
  Fragment main chain atoms: [11, 51, 53, 52, 12, 25, 31, 17, 28]
  Fragment all atoms: [11, 71, 72, 51, 53, 52, 12, 73, 1, 54, 55, 56, 25, 42, 31, 17, 75, 4, 59, 60, 6, 63, 64, 28, 46, 47, 88]
  

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 131.1295
  Fragment main chain atoms: [11, 20, 23, 19]
  Fragment all atoms: [11, 71, 72, 51, 20, 77, 37, 84, 23, 78, 41, 86, 19, 76, 10, 69, 70, 34, 36, 83]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [11, 20]
  Fragment all atoms: [11, 71, 72, 51, 20, 77, 37, 84]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [11, 20, 23]
  Fragment all atoms: [11, 71, 72, 51, 20, 77, 37, 84, 23, 78, 19, 76, 10, 69, 70, 36, 83, 41, 86]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 196.0948
  Fragment main chain atoms: [11, 51, 53, 52, 12, 25]
  Fragment all atoms: [11, 71, 72, 51, 53, 52, 12, 73, 1, 54, 55, 56, 25, 42, 31]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [22, 7, 5, 16, 27]
  Fragment all atoms: [22, 39, 40, 85, 7, 65, 66, 5, 61, 62, 16, 74, 30, 27, 44, 45, 87]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [27, 16, 30, 21, 6, 4, 17, 28]
  Fragment all atoms: [27, 44, 45, 87, 16, 74, 5, 61, 62, 7, 65, 66, 30, 21, 38, 6, 63, 64, 4, 59, 60, 17, 75, 31, 28, 46, 47, 88]
  

• C₇H₁₀N₁O₄
  Fragment probability: 0.60
  Fragment mass: 159.1396
  Fragment main chain atoms: [28, 17, 31, 25, 12, 1]
  Fragment all atoms: [28, 46, 47, 88, 17, 75, 4, 59, 60, 6, 63, 64, 31, 25, 42, 12, 73, 52, 1, 54, 55, 56]
  

• C₁₂H₂₀N₂O₈
  Fragment probability: 0.69
  Fragment mass: 354.2496
  Fragment main chain atoms: [28, 17, 31, 25, 12, 52, 53, 51, 11, 20, 23, 19]
  Fragment all atoms: [28, 46, 47, 88, 17, 75, 4, 59, 60, 6, 63, 64, 31, 25, 42, 12, 73, 1, 54, 55, 56, 52, 53, 51, 11, 71, 72, 20, 77, 37, 84, 23, 78, 41, 86, 19, 76, 10, 69, 70, 34, 36, 83]
  

• C₉H₁₄N₁O₆
  Fragment probability: 0.68
  Fragment mass: 296.1905
  Fragment main chain atoms: [28, 17, 31, 25, 12, 52, 53, 51, 11, 20]
  Fragment all atoms: [28, 46, 47, 88, 17, 75, 4, 59, 60, 6, 63, 64, 31, 25, 42, 12, 73, 1, 54, 55, 56, 52, 53, 51, 11, 71, 72, 20, 77, 37, 84]
  

• C₁₂H₂₀N₁O₈
  Fragment probability: 0.72
  Fragment mass: 326.21639999999996
  Fragment main chain atoms: [28, 17, 31, 25, 12, 52, 53, 51, 11, 20, 23]
  Fragment all atoms: [28, 46, 47, 88, 17, 75, 4, 59, 60, 6, 63, 64, 31, 25, 42, 12, 73, 1, 54, 55, 56, 52, 53, 51, 11, 71, 72, 20, 77, 37, 84, 23, 78, 19, 76, 10, 69, 70, 36, 83, 41, 86]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 128.10580000000002
  Fragment main chain atoms: [28, 17, 31, 25]
  Fragment all atoms: [28, 46, 47, 88, 17, 75, 4, 59, 60, 6, 63, 64, 31, 25, 42]
  

• C₈H₁₄N₂O₆
  Fragment probability: 0.72
  Fragment mass: 267.1725000000001
  Fragment main chain atoms: [1, 12, 52, 53, 51, 11, 20, 23, 19]
  Fragment all atoms: [1, 54, 55, 56, 12, 73, 25, 42, 31, 52, 53, 51, 11, 71, 72, 20, 77, 37, 84, 23, 78, 41, 86, 19, 76, 10, 69, 70, 34, 36, 83]
  

• C₅H₈N₁O₄
  Fragment probability: 0.73
  Fragment mass: 209.11340000000004
  Fragment main chain atoms: [1, 12, 52, 53, 51, 11, 20]
  Fragment all atoms: [1, 54, 55, 56, 12, 73, 25, 42, 31, 52, 53, 51, 11, 71, 72, 20, 77, 37, 84]
  

• C₈H₁₄N₁O₆
  Fragment probability: 0.76
  Fragment mass: 239.13930000000008
  Fragment main chain atoms: [1, 12, 52, 53, 51, 11, 20, 23]
  Fragment all atoms: [1, 54, 55, 56, 12, 73, 25, 42, 31, 52, 53, 51, 11, 71, 72, 20, 77, 37, 84, 23, 78, 19, 76, 10, 69, 70, 36, 83, 41, 86]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 72.0625
  Fragment main chain atoms: [1, 12, 25]
  Fragment all atoms: [1, 54, 55, 56, 12, 73, 52, 25, 42, 31]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [19, 23]
  Fragment all atoms: [19, 76, 10, 69, 70, 34, 36, 83, 23, 78, 41, 86]
  

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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