(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: WZ2
File name: alatis_output_compound.sdf
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Formula: C19H34O15S1 Compound mass: 534.5278999999986 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.94
List of identified carbohydrate fragments:
-
C6H11O6
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [13, 11, 8, 5, 32, 18, 27, 53, 67, 25, 51, 65, 22, 48, 62]
Fragment all atoms: [13, 11, 8, 5, 45, 2, 39, 40, 20, 60, 32, 18, 58, 31, 27, 53, 67, 25, 51, 65, 22, 48, 62]
-
C6H9O5
Fragment probability: 1.00
Fragment mass: 161.13230000000001
Fragment main chain atoms: [15, 16, 10, 7, 33, 17, 29, 55, 69, 24, 50, 64]
Fragment all atoms: [15, 16, 56, 10, 7, 47, 4, 43, 44, 31, 33, 17, 57, 30, 29, 55, 69, 24, 50, 64]
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C6H11O5
Fragment probability: 1.00
Fragment mass: 163.14810000000006
Fragment main chain atoms: [14, 12, 9, 6, 34, 19, 28, 54, 68, 26, 52, 66, 23, 49, 63]
Fragment all atoms: [14, 12, 9, 6, 46, 3, 41, 42, 21, 61, 34, 19, 59, 28, 54, 68, 26, 52, 66, 23, 49, 63]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| WZ2 | 3BVU |
| WZ1 | 3BVT |
| 0SA | 4F4C |
| OOC | 4CZ9 |
| 10M | 3WFC 5GUW 3IOL 3WFE 3WFD 3C59 5GUX 3C5T |
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.