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

Submission ID: 3TL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₁₇H₂₁N₃O₅
  Fragment probability: 0.42
  Fragment mass: 295.29049999999995
  Fragment main chain atoms: [29, 65, 49, 51, 33, 45, 55, 41, 47, 53, 39, 43]
  Fragment all atoms: [29, 109, 110, 37, 23, 24, 101, 102, 65, 49, 63, 51, 33, 115, 5, 79, 80, 81, 45, 59, 55, 41, 119, 31, 113, 1, 2, 67, 68, 69, 70, 71, 72, 47, 61, 53, 39, 117, 27, 105, 106, 35, 43, 121, 57, 129]
  

• C₂₀H₂₆N₄O₆
  Fragment probability: 0.43
  Fragment mass: 323.3237
  Fragment main chain atoms: [29, 65, 49, 51, 33, 45, 55, 41, 47, 53, 39, 43, 44]
  Fragment all atoms: [29, 109, 110, 37, 23, 24, 101, 102, 65, 49, 63, 51, 33, 115, 5, 79, 80, 81, 45, 59, 55, 41, 119, 31, 113, 1, 2, 67, 68, 69, 70, 71, 72, 47, 61, 53, 39, 117, 27, 105, 106, 35, 43, 121, 57, 129, 44, 122, 40, 118, 28, 107, 108, 54, 58, 130]
  

• C₂₀H₂₆N₄O₆
  Fragment probability: 0.43
  Fragment mass: 323.3237
  Fragment main chain atoms: [30, 66, 50, 52, 34, 46, 56, 42, 48, 54, 40, 44, 43]
  Fragment all atoms: [30, 111, 112, 38, 25, 26, 103, 104, 66, 50, 64, 52, 34, 116, 6, 82, 83, 84, 46, 60, 56, 42, 120, 32, 114, 3, 4, 73, 74, 75, 76, 77, 78, 48, 62, 54, 40, 118, 28, 107, 108, 36, 44, 122, 58, 130, 43, 121, 39, 117, 27, 105, 106, 53, 57, 129]
  

• C₁₇H₂₁N₃O₅
  Fragment probability: 0.42
  Fragment mass: 295.29049999999995
  Fragment main chain atoms: [30, 66, 50, 52, 34, 46, 56, 42, 48, 54, 40, 44]
  Fragment all atoms: [30, 111, 112, 38, 25, 26, 103, 104, 66, 50, 64, 52, 34, 116, 6, 82, 83, 84, 46, 60, 56, 42, 120, 32, 114, 3, 4, 73, 74, 75, 76, 77, 78, 48, 62, 54, 40, 118, 28, 107, 108, 36, 44, 122, 58, 130]
  

• C₉H₁₃N₂O₂
  Fragment probability: 0.42
  Fragment mass: 184.2349
  Fragment main chain atoms: [1, 31, 41, 47, 53, 39, 43]
  Fragment all atoms: [1, 67, 68, 69, 31, 113, 2, 70, 71, 72, 41, 119, 55, 47, 61, 53, 39, 117, 27, 105, 106, 35, 43, 121, 57, 129]
  

• C₁₂H₁₈N₃O₃
  Fragment probability: 0.44
  Fragment mass: 212.26810000000003
  Fragment main chain atoms: [1, 31, 41, 47, 53, 39, 43, 44]
  Fragment all atoms: [1, 67, 68, 69, 31, 113, 2, 70, 71, 72, 41, 119, 55, 47, 61, 53, 39, 117, 27, 105, 106, 35, 43, 121, 57, 129, 44, 122, 40, 118, 28, 107, 108, 54, 58, 130]
  

• C₁₂H₁₈N₃O₃
  Fragment probability: 0.44
  Fragment mass: 212.26810000000003
  Fragment main chain atoms: [3, 32, 42, 48, 54, 40, 44, 43]
  Fragment all atoms: [3, 73, 74, 75, 32, 114, 4, 76, 77, 78, 42, 120, 56, 48, 62, 54, 40, 118, 28, 107, 108, 36, 44, 122, 58, 130, 43, 121, 39, 117, 27, 105, 106, 53, 57, 129]
  

• C₉H₁₃N₂O₂
  Fragment probability: 0.42
  Fragment mass: 184.2349
  Fragment main chain atoms: [3, 32, 42, 48, 54, 40, 44]
  Fragment all atoms: [3, 73, 74, 75, 32, 114, 4, 76, 77, 78, 42, 120, 56, 48, 62, 54, 40, 118, 28, 107, 108, 36, 44, 122, 58, 130]
  

• C₁₂H₁₇N₃O₃
  Fragment probability: 0.43
  Fragment mass: 225.2438
  Fragment main chain atoms: [5, 33, 45, 55, 41, 47, 53, 39, 43]
  Fragment all atoms: [5, 79, 80, 81, 33, 115, 51, 45, 59, 55, 41, 119, 31, 113, 1, 2, 67, 68, 69, 70, 71, 72, 47, 61, 53, 39, 117, 27, 105, 106, 35, 43, 121, 57, 129]
  

• C₁₅H₂₂N₄O₄
  Fragment probability: 0.44
  Fragment mass: 253.27700000000002
  Fragment main chain atoms: [5, 33, 45, 55, 41, 47, 53, 39, 43, 44]
  Fragment all atoms: [5, 79, 80, 81, 33, 115, 51, 45, 59, 55, 41, 119, 31, 113, 1, 2, 67, 68, 69, 70, 71, 72, 47, 61, 53, 39, 117, 27, 105, 106, 35, 43, 121, 57, 129, 44, 122, 40, 118, 28, 107, 108, 54, 58, 130]
  

• C₁₅H₂₂N₄O₄
  Fragment probability: 0.44
  Fragment mass: 253.27700000000002
  Fragment main chain atoms: [6, 34, 46, 56, 42, 48, 54, 40, 44, 43]
  Fragment all atoms: [6, 82, 83, 84, 34, 116, 52, 46, 60, 56, 42, 120, 32, 114, 3, 4, 73, 74, 75, 76, 77, 78, 48, 62, 54, 40, 118, 28, 107, 108, 36, 44, 122, 58, 130, 43, 121, 39, 117, 27, 105, 106, 53, 57, 129]
  

• C₁₂H₁₇N₃O₃
  Fragment probability: 0.43
  Fragment mass: 225.2438
  Fragment main chain atoms: [6, 34, 46, 56, 42, 48, 54, 40, 44]
  Fragment all atoms: [6, 82, 83, 84, 34, 116, 52, 46, 60, 56, 42, 120, 32, 114, 3, 4, 73, 74, 75, 76, 77, 78, 48, 62, 54, 40, 118, 28, 107, 108, 36, 44, 122, 58, 130]
  

• C₆H₁₀N₂O₂
  Fragment probability: 0.50
  Fragment mass: 82.1036
  Fragment main chain atoms: [43, 44]
  Fragment all atoms: [43, 121, 39, 117, 27, 105, 106, 53, 57, 129, 44, 122, 40, 118, 28, 107, 108, 54, 58, 130]
  

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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