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

Submission ID: OP2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.99
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [1, 2, 16, 3]
  Fragment all atoms: [1, 21, 22, 13, 43, 2, 23, 24, 16, 3, 25, 26, 4, 27, 28, 17]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [1, 2, 16, 3, 4, 17, 5]
  Fragment all atoms: [1, 21, 22, 13, 43, 2, 23, 24, 16, 3, 25, 26, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [1, 2, 16, 3, 4, 17, 5, 6, 18, 7]
  Fragment all atoms: [1, 21, 22, 13, 43, 2, 23, 24, 16, 3, 25, 26, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19]
  

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [1, 2, 16, 3, 4, 17, 5, 6, 18, 7, 8, 19, 9]
  Fragment all atoms: [1, 21, 22, 13, 43, 2, 23, 24, 16, 3, 25, 26, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20]
  

• C₁₂H₂₄O₈
  Fragment probability: 0.83
  Fragment mass: 296.31320000000005
  Fragment main chain atoms: [1, 2, 16, 3, 4, 17, 5, 6, 18, 7, 8, 19, 9, 10, 20, 11, 12]
  Fragment all atoms: [1, 21, 22, 13, 43, 2, 23, 24, 16, 3, 25, 26, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20, 11, 41, 42, 12, 15, 14, 44]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [3, 4, 17, 5]
  Fragment all atoms: [3, 25, 26, 16, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [3, 4, 17, 5, 6, 18, 7]
  Fragment all atoms: [3, 25, 26, 16, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [3, 4, 17, 5, 6, 18, 7, 8, 19, 9]
  Fragment all atoms: [3, 25, 26, 16, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20]
  

• C₁₀H₁₉O₇
  Fragment probability: 0.82
  Fragment mass: 251.25290000000007
  Fragment main chain atoms: [3, 4, 17, 5, 6, 18, 7, 8, 19, 9, 10, 20, 11]
  Fragment all atoms: [3, 25, 26, 16, 4, 27, 28, 17, 5, 29, 30, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20, 11, 41, 42, 12, 15, 14, 44]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 6, 18, 7]
  Fragment all atoms: [5, 29, 30, 17, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [5, 6, 18, 7, 8, 19, 9]
  Fragment all atoms: [5, 29, 30, 17, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20]
  

• C₈H₁₅O₆
  Fragment probability: 0.84
  Fragment mass: 207.20050000000003
  Fragment main chain atoms: [5, 6, 18, 7, 8, 19, 9, 10, 20, 11]
  Fragment all atoms: [5, 29, 30, 17, 6, 31, 32, 18, 7, 33, 34, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20, 11, 41, 42, 12, 15, 14, 44]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [7, 8, 19, 9]
  Fragment all atoms: [7, 33, 34, 18, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20]
  

• C₆H₁₁O₅
  Fragment probability: 0.88
  Fragment mass: 163.1481
  Fragment main chain atoms: [7, 8, 19, 9, 10, 20, 11]
  Fragment all atoms: [7, 33, 34, 18, 8, 35, 36, 19, 9, 37, 38, 10, 39, 40, 20, 11, 41, 42, 12, 15, 14, 44]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 119.0957
  Fragment main chain atoms: [9, 10, 20, 11]
  Fragment all atoms: [9, 37, 38, 19, 10, 39, 40, 20, 11, 41, 42, 12, 15, 14, 44]
  

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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