(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: TNA
File name: alatis_output_compound.sdf
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Formula: C13H23N3O8 Compound mass: 349.33610000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.68
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [10, 2, 1, 8, 12]
Fragment all atoms: [10, 18, 17, 44, 2, 27, 28, 1, 25, 26, 8, 38, 16, 12, 21, 22, 46]
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C8H12N2O4
Fragment probability: 0.56
Fragment mass: 189.1886
Fragment main chain atoms: [11, 7, 3, 5, 15, 9, 13]
Fragment all atoms: [11, 19, 20, 45, 7, 37, 14, 3, 29, 30, 5, 33, 34, 15, 9, 39, 4, 31, 32, 6, 35, 36, 13, 23, 24, 47]
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C8H12N2O4
Fragment probability: 0.56
Fragment mass: 188.1807
Fragment main chain atoms: [12, 8, 16, 6, 4, 9, 13]
Fragment all atoms: [12, 21, 22, 46, 8, 38, 1, 25, 26, 2, 27, 28, 16, 6, 35, 36, 4, 31, 32, 9, 39, 15, 13, 23, 24, 47]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| TNA | 3FPF 3FPE |
| 3O3 | 3O31 |
| SHR | 1E5Q 3UH1 |
| EME | 4E82 |
| NLG | 2RD5 5DOU 4USJ 3ZZH 3ZZF 4YK9 2BUF 4NF1 1OH9 4K30 2W4N 2V5H 2JJ4 4YJ4 4NEX 2BTY 4AB7 3L86 1GS5 3B8G 1OHA 1GSJ |
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.