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

Submission ID: JQV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₂H₄N₁O₁
  Fragment probability: 0.60
  Fragment mass: 85.0844
  Fragment main chain atoms: [28, 56, 7]
  Fragment all atoms: [28, 134, 57, 56, 7, 93, 94, 95]
  

• C₆H₈N₁O₁
  Fragment probability: 0.38
  Fragment mass: 111.12160000000002
  Fragment main chain atoms: [28, 56, 19, 18]
  Fragment all atoms: [28, 134, 57, 56, 19, 120, 18, 119, 30, 136, 2, 48, 78, 79, 80, 147]
  

• C₂H₂N₁O₁
  Fragment probability: 0.40
  Fragment mass: 98.10300000000001
  Fragment main chain atoms: [28, 56, 19]
  Fragment all atoms: [28, 134, 57, 56, 19, 120]
  

• C₁₄H₂₁O₆
  Fragment probability: 0.59
  Fragment mass: 227.23319999999998
  Fragment main chain atoms: [27, 45, 52, 73, 42, 33, 48, 71, 34]
  Fragment all atoms: [27, 132, 133, 63, 45, 146, 66, 52, 62, 73, 42, 143, 17, 117, 118, 16, 115, 116, 33, 139, 5, 87, 88, 89, 48, 147, 30, 136, 2, 18, 78, 79, 80, 119, 71, 34, 6, 90, 91, 92, 58]
  

• C₁₀H₁₄O₅
  Fragment probability: 0.60
  Fragment mass: 187.1695
  Fragment main chain atoms: [27, 45, 52, 73, 42, 33, 5]
  Fragment all atoms: [27, 132, 133, 63, 45, 146, 66, 52, 62, 73, 42, 143, 17, 117, 118, 16, 115, 116, 33, 139, 48, 147, 30, 136, 71, 5, 87, 88, 89]
  

• C₁₄H₂₁O₅
  Fragment probability: 0.55
  Fragment mass: 181.20790000000002
  Fragment main chain atoms: [34, 71, 48, 33, 42, 73, 52]
  Fragment all atoms: [34, 6, 90, 91, 92, 58, 71, 48, 147, 30, 136, 2, 18, 78, 79, 80, 119, 33, 139, 5, 87, 88, 89, 42, 143, 17, 117, 118, 16, 115, 116, 73, 52, 45, 146, 27, 132, 133, 66, 62]
  

• C₄H₆O₄
  Fragment probability: 0.97
  Fragment mass: 118.0878
  Fragment main chain atoms: [52, 45, 27, 63, 8]
  Fragment all atoms: [52, 73, 62, 45, 146, 66, 27, 132, 133, 63, 8, 96, 97, 98]
  

• C₆H₁₀N₁
  Fragment probability: 0.38
  Fragment mass: 97.11490000000002
  Fragment main chain atoms: [7, 56, 19, 18]
  Fragment all atoms: [7, 93, 94, 95, 56, 19, 120, 18, 119, 30, 136, 2, 48, 78, 79, 80, 147]
  

• C₂H₄N₁
  Fragment probability: 0.40
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [7, 56, 19]
  Fragment all atoms: [7, 93, 94, 95, 56, 19, 120]
  

• C₅H₇N₁
  Fragment probability: 0.32
  Fragment mass: 53.0625
  Fragment main chain atoms: [18, 19]
  Fragment all atoms: [18, 119, 30, 136, 2, 48, 78, 79, 80, 147, 19, 120, 56]
  

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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