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

Submission ID: TDE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [1, 18]
  Fragment all atoms: [1, 28, 29, 30, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [2, 18]
  Fragment all atoms: [2, 31, 32, 33, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.13250000000001
  Fragment main chain atoms: [3, 18]
  Fragment all atoms: [3, 34, 35, 36, 18]
  

• C₈H₁₂N₁O₅
  Fragment probability: 0.65
  Fragment mass: 158.1515
  Fragment main chain atoms: [4, 27, 15, 14, 13, 12]
  Fragment all atoms: [4, 37, 38, 39, 27, 15, 53, 17, 26, 20, 14, 52, 24, 59, 13, 51, 23, 58, 12, 50, 7, 44, 8, 45, 22, 57]
  

• C₇H₁₁N₁O₅
  Fragment probability: 0.70
  Fragment mass: 145.13290000000003
  Fragment main chain atoms: [4, 27, 15, 14, 13]
  Fragment all atoms: [4, 37, 38, 39, 27, 15, 53, 17, 26, 20, 14, 52, 24, 59, 13, 51, 12, 50, 7, 44, 22, 57, 23, 58]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 115.10700000000001
  Fragment main chain atoms: [4, 27, 15, 14]
  Fragment all atoms: [4, 37, 38, 39, 27, 15, 53, 17, 26, 20, 14, 52, 13, 51, 12, 50, 23, 58, 24, 59]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [4, 27, 15]
  Fragment all atoms: [4, 37, 38, 39, 27, 15, 53, 17, 26, 20]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 102.0884
  Fragment main chain atoms: [4, 27, 15, 17]
  Fragment all atoms: [4, 37, 38, 39, 27, 15, 53, 14, 52, 13, 51, 24, 59, 17, 26, 20]
  

• C₁₂H₂₁N₁O₅
  Fragment probability: 0.62
  Fragment mass: 200.18810000000002
  Fragment main chain atoms: [4, 27, 15, 14, 13, 12, 7, 8]
  Fragment all atoms: [4, 37, 38, 39, 27, 15, 53, 17, 26, 20, 14, 52, 24, 59, 13, 51, 23, 58, 12, 50, 22, 57, 7, 44, 8, 45, 18, 1, 2, 3, 28, 29, 30, 31, 32, 33, 34, 35, 36]
  

• C₇H₉N₁O₅
  Fragment probability: 0.63
  Fragment mass: 127.11770000000001
  Fragment main chain atoms: [12, 13, 14, 15]
  Fragment all atoms: [12, 50, 7, 44, 8, 45, 22, 57, 13, 51, 23, 58, 14, 52, 24, 59, 15, 53, 17, 26, 20, 27]
  

• C₇H₁₃O₁
  Fragment probability: 0.54
  Fragment mass: 81.09240000000001
  Fragment main chain atoms: [12, 7, 8]
  Fragment all atoms: [12, 50, 22, 57, 7, 44, 8, 45, 18, 1, 2, 3, 28, 29, 30, 31, 32, 33, 34, 35, 36]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 85.0811
  Fragment main chain atoms: [13, 14]
  Fragment all atoms: [13, 51, 12, 50, 7, 44, 22, 57, 23, 58, 14, 52, 24, 59]
  

• C₆H₈N₁O₅
  Fragment probability: 0.69
  Fragment mass: 114.0991
  Fragment main chain atoms: [13, 14, 15]
  Fragment all atoms: [13, 51, 12, 50, 7, 44, 22, 57, 23, 58, 14, 52, 24, 59, 15, 53, 17, 26, 20, 27]
  

• C₈H₁₅O₂
  Fragment probability: 0.59
  Fragment mass: 111.11830000000002
  Fragment main chain atoms: [13, 12, 7, 8]
  Fragment all atoms: [13, 51, 23, 58, 12, 50, 22, 57, 7, 44, 8, 45, 18, 1, 2, 3, 28, 29, 30, 31, 32, 33, 34, 35, 36]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 84.0732
  Fragment main chain atoms: [14, 15]
  Fragment all atoms: [14, 52, 13, 51, 12, 50, 23, 58, 24, 59, 15, 53, 17, 26, 20, 27]
  

• C₉H₁₇O₃
  Fragment probability: 0.64
  Fragment mass: 140.1363
  Fragment main chain atoms: [14, 13, 12, 7, 8]
  Fragment all atoms: [14, 52, 24, 59, 13, 51, 23, 58, 12, 50, 22, 57, 7, 44, 8, 45, 18, 1, 2, 3, 28, 29, 30, 31, 32, 33, 34, 35, 36]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 71.0546
  Fragment main chain atoms: [15, 17]
  Fragment all atoms: [15, 53, 27, 17, 26, 20]
  

• C₁₁H₁₈N₁O₅
  Fragment probability: 0.61
  Fragment mass: 169.15430000000003
  Fragment main chain atoms: [15, 14, 13, 12, 7, 8]
  Fragment all atoms: [15, 53, 17, 26, 20, 27, 14, 52, 24, 59, 13, 51, 23, 58, 12, 50, 22, 57, 7, 44, 8, 45, 18, 1, 2, 3, 28, 29, 30, 31, 32, 33, 34, 35, 36]
  

• C₈H₉N₁O₅
  Fragment probability: 0.56
  Fragment mass: 214.25750000000002
  Fragment main chain atoms: [15, 14, 13, 12, 7, 8, 18]
  Fragment all atoms: [15, 53, 17, 26, 20, 27, 14, 52, 24, 59, 13, 51, 23, 58, 12, 50, 22, 57, 7, 44, 8, 45, 18]
  

• C₈H₁₄O₁
  Fragment probability: 0.50
  Fragment mass: 68.0738
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 44, 12, 50, 13, 51, 22, 57, 8, 45, 18, 1, 2, 3, 28, 29, 30, 31, 32, 33, 34, 35, 36]
  

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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