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

Submission ID: HZ1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.51

List of identified carbohydrate fragments:

• C₁₁H₁₄O₄
  Fragment probability: 1.00
  Fragment mass: 169.1543
  Fragment main chain atoms: [41, 40, 32, 42, 43]
  Fragment all atoms: [41, 137, 49, 30, 9, 132, 133, 92, 93, 94, 66, 40, 136, 44, 140, 51, 65, 32, 134, 4, 77, 78, 79, 42, 138, 64, 43, 139, 63]
  

• C₁₀H₁₂O₅
  Fragment probability: 1.00
  Fragment mass: 138.1205
  Fragment main chain atoms: [51, 50, 46, 65, 44]
  Fragment all atoms: [51, 37, 135, 30, 132, 133, 62, 61, 144, 50, 10, 95, 96, 97, 60, 143, 46, 58, 65, 44, 140, 40, 136, 32, 41, 134, 137]
  

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [45, 31, 3]
  Fragment all atoms: [45, 57, 64, 31, 12, 100, 2, 71, 72, 73, 3, 74, 75, 76]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 40.0637
  Fragment main chain atoms: [2, 12]
  Fragment all atoms: [2, 71, 72, 73, 12, 100]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 84.07319999999999
  Fragment main chain atoms: [3, 31]
  Fragment all atoms: [3, 74, 75, 76, 31]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [6, 48, 7]
  Fragment all atoms: [6, 83, 84, 85, 48, 8, 89, 90, 91, 67, 7, 86, 87, 88]
  

• C₃H₄
  Fragment probability: 0.33
  Fragment mass: 99.10759999999999
  Fragment main chain atoms: [12, 31]
  Fragment all atoms: [12, 100, 2, 71, 72, 73, 31]
  

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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