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

Submission ID: OPC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 209.13649999999998
  Fragment main chain atoms: [40, 52, 55, 53, 42, 45, 41]
  Fragment all atoms: [40, 136, 137, 39, 134, 135, 46, 52, 55, 53, 42, 140, 141, 45, 3, 62, 63, 64, 54, 41, 138, 139, 51]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 180.07559999999998
  Fragment main chain atoms: [40, 52, 55, 53, 42]
  Fragment all atoms: [40, 136, 137, 39, 134, 135, 46, 52, 55, 53, 42, 140, 141, 45, 3, 41, 62, 63, 64, 138, 139, 54]
  

• C₉H₁₅N₁O₅
  Fragment probability: 0.66
  Fragment mass: 235.1737
  Fragment main chain atoms: [40, 52, 55, 53, 42, 45, 41, 51, 43]
  Fragment all atoms: [40, 136, 137, 39, 134, 135, 46, 52, 55, 53, 42, 140, 141, 45, 3, 62, 63, 64, 54, 41, 138, 139, 51, 43, 37, 130, 131, 35, 126, 127, 47]
  

• C₉H₁₅N₁O₅
  Fragment probability: 0.66
  Fragment mass: 251.17309999999998
  Fragment main chain atoms: [40, 52, 55, 53, 42, 45, 54, 44]
  Fragment all atoms: [40, 136, 137, 39, 134, 135, 46, 52, 55, 53, 42, 140, 141, 45, 3, 41, 62, 63, 64, 138, 139, 51, 54, 44, 38, 132, 133, 36, 128, 129, 48]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [40, 39, 46, 4]
  Fragment all atoms: [40, 136, 137, 52, 39, 134, 135, 46, 4, 65, 66, 67]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [40, 39, 46, 5]
  Fragment all atoms: [40, 136, 137, 52, 39, 134, 135, 46, 5, 68, 69, 70]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [40, 39, 46, 6]
  Fragment all atoms: [40, 136, 137, 52, 39, 134, 135, 46, 6, 71, 72, 73]
  

• C₄H₇O₃
  Fragment probability: 0.81
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [41, 45, 42]
  Fragment all atoms: [41, 138, 139, 51, 45, 3, 62, 63, 64, 54, 42, 140, 141, 53]
  

• C₇H₁₁O₃
  Fragment probability: 0.61
  Fragment mass: 84.0732
  Fragment main chain atoms: [41, 51, 43]
  Fragment all atoms: [41, 138, 139, 45, 3, 42, 62, 63, 64, 140, 141, 54, 51, 43, 37, 130, 131, 35, 126, 127, 47]
  

• C₇H₁₁O₄
  Fragment probability: 0.68
  Fragment mass: 129.1335
  Fragment main chain atoms: [41, 45, 54, 44]
  Fragment all atoms: [41, 138, 139, 51, 45, 3, 42, 62, 63, 64, 140, 141, 53, 54, 44, 38, 132, 133, 36, 128, 129, 48]
  

• C₇H₁₄N₁O₄
  Fragment probability: 0.73
  Fragment mass: 268.24640000000005
  Fragment main chain atoms: [41, 45, 42, 53, 55, 52, 40, 39, 46, 4]
  Fragment all atoms: [41, 138, 139, 51, 45, 3, 62, 63, 64, 54, 42, 140, 141, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 4, 65, 66, 67]
  

• C₇H₁₄N₁O₄
  Fragment probability: 0.73
  Fragment mass: 268.24640000000005
  Fragment main chain atoms: [41, 45, 42, 53, 55, 52, 40, 39, 46, 5]
  Fragment all atoms: [41, 138, 139, 51, 45, 3, 62, 63, 64, 54, 42, 140, 141, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 5, 68, 69, 70]
  

• C₇H₁₄N₁O₄
  Fragment probability: 0.73
  Fragment mass: 268.24640000000005
  Fragment main chain atoms: [41, 45, 42, 53, 55, 52, 40, 39, 46, 6]
  Fragment all atoms: [41, 138, 139, 51, 45, 3, 62, 63, 64, 54, 42, 140, 141, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 6, 71, 72, 73]
  

• C₇H₁₁O₄
  Fragment probability: 0.68
  Fragment mass: 113.13409999999999
  Fragment main chain atoms: [42, 45, 41, 51, 43]
  Fragment all atoms: [42, 140, 141, 53, 45, 3, 62, 63, 64, 54, 41, 138, 139, 51, 43, 37, 130, 131, 35, 126, 127, 47]
  

• C₇H₁₄N₁O₃
  Fragment probability: 0.67
  Fragment mass: 239.18549999999996
  Fragment main chain atoms: [42, 53, 55, 52, 40, 39, 46, 4]
  Fragment all atoms: [42, 140, 141, 45, 3, 41, 62, 63, 64, 138, 139, 54, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 4, 65, 66, 67]
  

• C₇H₁₄N₁O₃
  Fragment probability: 0.67
  Fragment mass: 239.18549999999996
  Fragment main chain atoms: [42, 53, 55, 52, 40, 39, 46, 5]
  Fragment all atoms: [42, 140, 141, 45, 3, 41, 62, 63, 64, 138, 139, 54, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 5, 68, 69, 70]
  

• C₇H₁₄N₁O₃
  Fragment probability: 0.67
  Fragment mass: 239.18549999999996
  Fragment main chain atoms: [42, 53, 55, 52, 40, 39, 46, 6]
  Fragment all atoms: [42, 140, 141, 45, 3, 41, 62, 63, 64, 138, 139, 54, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 6, 71, 72, 73]
  

• C₁₀H₁₅O₅
  Fragment probability: 0.62
  Fragment mass: 155.1707
  Fragment main chain atoms: [43, 51, 41, 45, 54, 44]
  Fragment all atoms: [43, 37, 130, 131, 35, 126, 127, 47, 51, 41, 138, 139, 45, 3, 42, 62, 63, 64, 140, 141, 53, 54, 44, 38, 132, 133, 36, 128, 129, 48]
  

• C₁₀H₁₈N₁O₅
  Fragment probability: 0.67
  Fragment mass: 294.2836000000001
  Fragment main chain atoms: [43, 51, 41, 45, 42, 53, 55, 52, 40, 39, 46, 4]
  Fragment all atoms: [43, 37, 130, 131, 35, 126, 127, 47, 51, 41, 138, 139, 45, 3, 62, 63, 64, 54, 42, 140, 141, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 4, 65, 66, 67]
  

• C₁₀H₁₈N₁O₅
  Fragment probability: 0.67
  Fragment mass: 294.2836000000001
  Fragment main chain atoms: [43, 51, 41, 45, 42, 53, 55, 52, 40, 39, 46, 5]
  Fragment all atoms: [43, 37, 130, 131, 35, 126, 127, 47, 51, 41, 138, 139, 45, 3, 62, 63, 64, 54, 42, 140, 141, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 5, 68, 69, 70]
  

• C₁₀H₁₈N₁O₅
  Fragment probability: 0.67
  Fragment mass: 294.2836000000001
  Fragment main chain atoms: [43, 51, 41, 45, 42, 53, 55, 52, 40, 39, 46, 6]
  Fragment all atoms: [43, 37, 130, 131, 35, 126, 127, 47, 51, 41, 138, 139, 45, 3, 62, 63, 64, 54, 42, 140, 141, 53, 55, 52, 40, 136, 137, 39, 134, 135, 46, 6, 71, 72, 73]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [23, 25]
  Fragment all atoms: [23, 106, 21, 102, 103, 19, 98, 99, 25, 108, 27, 110, 111, 29, 114, 115]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [24, 26]
  Fragment all atoms: [24, 107, 22, 104, 105, 20, 100, 101, 26, 109, 28, 112, 113, 30, 116, 117]
  

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

Disclaimer:

• The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
• The NetwrokX library is used in the CTPIC source codes.
• The Open Babel software package is used in the CTPIC source codes.

Contact: