(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: INE
File name: alatis_output_compound.sdf
|
Formula: Br1C7H4N3O2 Compound mass: 242.02940000000004 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 |
| INE | 1OM5 1M9T 1D0C 1M9R 1D0O 4UQS |
| 7NI | 1M9K 1M8E 1FOJ |
| 5NI | 1M8I 4LM0 1M9Q |
| 10L | 4B6E 5FPO |
| 6NI | 1M9M 1M8H 4N96 |
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.