(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 6J3
File name: alatis_output_compound.sdf
|
Formula: C13Cl1H11N2O2 Compound mass: 262.69120000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.00
List of identified carbohydrate fragments:
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 6J3 | 5L4I 6GNR |
| ZZ0 | 2WMD |
| NFL | 1TD7 2WM3 |
| TLF | 4G77 5IKT 6AP6 |
| 3NG | 6HMB 6FYV 5O11 6FYP 6KHD 3NGA 6ISJ 6P5S 6K3L 3PE1 6FYL 6KHE 6KHF |
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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- 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.