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

Submission ID: 9JB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.85
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₁₃O₄
  Fragment probability: 0.75
  Fragment mass: 204.21970000000007
  Fragment main chain atoms: [4, 19, 8, 14, 9, 20, 5]
  Fragment all atoms: [4, 31, 32, 19, 8, 39, 40, 14, 7, 10, 37, 38, 15, 48, 43, 44, 21, 9, 41, 42, 20, 5, 33, 34]
  

• C₇H₁₃O₄
  Fragment probability: 0.75
  Fragment mass: 204.21970000000007
  Fragment main chain atoms: [4, 19, 8, 14, 10, 21, 6]
  Fragment all atoms: [4, 31, 32, 19, 8, 39, 40, 14, 7, 9, 37, 38, 15, 48, 41, 42, 20, 10, 43, 44, 21, 6, 35, 36]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 161.17520000000005
  Fragment main chain atoms: [4, 19, 8, 14, 7]
  Fragment all atoms: [4, 31, 32, 19, 8, 39, 40, 14, 9, 10, 41, 42, 20, 43, 44, 21, 7, 37, 38, 15, 48]
  

• C₆H₁₀O₁
  Fragment probability: 0.50
  Fragment mass: 86.089
  Fragment main chain atoms: [4, 19, 8]
  Fragment all atoms: [4, 31, 32, 19, 8, 39, 40, 14, 7, 9, 10, 37, 38, 41, 42, 43, 44]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [4, 11, 1]
  Fragment all atoms: [4, 31, 32, 19, 11, 45, 16, 49, 1, 22, 23, 24]
  

• C₃H₄O₁
  Fragment probability: 0.50
  Fragment mass: 144.1679
  Fragment main chain atoms: [4, 19, 8, 14]
  Fragment all atoms: [4, 31, 32, 19, 8, 39, 40, 14]
  

• C₇H₁₃O₄
  Fragment probability: 0.75
  Fragment mass: 204.21970000000007
  Fragment main chain atoms: [5, 20, 9, 14, 10, 21, 6]
  Fragment all atoms: [5, 33, 34, 20, 9, 41, 42, 14, 7, 8, 37, 38, 15, 48, 39, 40, 19, 10, 43, 44, 21, 6, 35, 36]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 161.17520000000005
  Fragment main chain atoms: [5, 20, 9, 14, 7]
  Fragment all atoms: [5, 33, 34, 20, 9, 41, 42, 14, 10, 8, 43, 44, 21, 39, 40, 19, 7, 37, 38, 15, 48]
  

• C₆H₁₀O₁
  Fragment probability: 0.50
  Fragment mass: 86.089
  Fragment main chain atoms: [5, 20, 9]
  Fragment all atoms: [5, 33, 34, 20, 9, 41, 42, 14, 7, 10, 8, 37, 38, 43, 44, 39, 40]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [5, 12, 2]
  Fragment all atoms: [5, 33, 34, 20, 12, 46, 17, 50, 2, 25, 26, 27]
  

• C₃H₄O₁
  Fragment probability: 0.50
  Fragment mass: 144.1679
  Fragment main chain atoms: [5, 20, 9, 14]
  Fragment all atoms: [5, 33, 34, 20, 9, 41, 42, 14]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 161.17520000000005
  Fragment main chain atoms: [6, 21, 10, 14, 7]
  Fragment all atoms: [6, 35, 36, 21, 10, 43, 44, 14, 9, 8, 41, 42, 20, 39, 40, 19, 7, 37, 38, 15, 48]
  

• C₆H₁₀O₁
  Fragment probability: 0.50
  Fragment mass: 86.089
  Fragment main chain atoms: [6, 21, 10]
  Fragment all atoms: [6, 35, 36, 21, 10, 43, 44, 14, 7, 9, 8, 37, 38, 41, 42, 39, 40]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [6, 13, 3]
  Fragment all atoms: [6, 35, 36, 21, 13, 47, 18, 51, 3, 28, 29, 30]
  

• C₃H₄O₁
  Fragment probability: 0.50
  Fragment mass: 144.1679
  Fragment main chain atoms: [6, 21, 10, 14]
  Fragment all atoms: [6, 35, 36, 21, 10, 43, 44, 14]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [7, 14, 8]
  Fragment all atoms: [7, 37, 38, 15, 48, 14, 9, 10, 41, 42, 20, 43, 44, 21, 8, 39, 40, 19]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 176.2096
  Fragment main chain atoms: [7, 14, 8, 19, 4, 11, 1]
  Fragment all atoms: [7, 37, 38, 15, 48, 14, 9, 10, 41, 42, 20, 43, 44, 21, 8, 39, 40, 19, 4, 31, 32, 11, 45, 16, 49, 1, 22, 23, 24]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 176.2096
  Fragment main chain atoms: [7, 14, 9, 20, 5, 12, 2]
  Fragment all atoms: [7, 37, 38, 15, 48, 14, 10, 8, 43, 44, 21, 39, 40, 19, 9, 41, 42, 20, 5, 33, 34, 12, 46, 17, 50, 2, 25, 26, 27]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 176.2096
  Fragment main chain atoms: [7, 14, 10, 21, 6, 13, 3]
  Fragment all atoms: [7, 37, 38, 15, 48, 14, 9, 8, 41, 42, 20, 39, 40, 19, 10, 43, 44, 21, 6, 35, 36, 13, 47, 18, 51, 3, 28, 29, 30]
  

• C₈H₁₅O₂
  Fragment probability: 0.59
  Fragment mass: 101.12340000000002
  Fragment main chain atoms: [8, 19, 4, 11, 1]
  Fragment all atoms: [8, 39, 40, 14, 7, 9, 10, 37, 38, 41, 42, 43, 44, 19, 4, 31, 32, 11, 45, 16, 49, 1, 22, 23, 24]
  

• C₈H₁₅O₂
  Fragment probability: 0.59
  Fragment mass: 101.12340000000002
  Fragment main chain atoms: [9, 20, 5, 12, 2]
  Fragment all atoms: [9, 41, 42, 14, 7, 10, 8, 37, 38, 43, 44, 39, 40, 20, 5, 33, 34, 12, 46, 17, 50, 2, 25, 26, 27]
  

• C₈H₁₅O₂
  Fragment probability: 0.59
  Fragment mass: 101.12340000000002
  Fragment main chain atoms: [10, 21, 6, 13, 3]
  Fragment all atoms: [10, 43, 44, 14, 7, 9, 8, 37, 38, 41, 42, 39, 40, 21, 6, 35, 36, 13, 47, 18, 51, 3, 28, 29, 30]
  

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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