(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: ME2
File name: alatis_output_compound.sdf
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Formula: C7H16O3 Compound mass: 148.19950000000009 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.88
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C6H13O3
Fragment probability: 0.71
Fragment mass: 133.1651
Fragment main chain atoms: [3, 9, 6, 7, 10, 5, 4]
Fragment all atoms: [3, 17, 18, 1, 11, 12, 13, 9, 6, 23, 24, 7, 25, 26, 10, 5, 21, 22, 4, 19, 20, 8]
-
C4H9O2
Fragment probability: 0.69
Fragment mass: 89.11269999999999
Fragment main chain atoms: [3, 9, 6]
Fragment all atoms: [3, 17, 18, 1, 11, 12, 13, 9, 6, 23, 24, 7, 25, 26, 10]
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C7H16O3
Fragment probability: 0.64
Fragment mass: 148.19949999999997
Fragment main chain atoms: [3, 9, 6, 7, 10, 5, 4, 8, 2]
Fragment all atoms: [3, 17, 18, 1, 11, 12, 13, 9, 6, 23, 24, 7, 25, 26, 10, 5, 21, 22, 4, 19, 20, 8, 2, 14, 15, 16]
-
C4H8O3
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [4, 5, 10, 7, 6]
Fragment all atoms: [4, 19, 20, 8, 5, 21, 22, 10, 7, 25, 26, 6, 23, 24, 9]
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.