(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: D5I
File name: alatis_output_compound.sdf
|
Formula: C17H21N3O2 Compound mass: 299.36670000000004 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 |
| D5I | 4MGV |
| NIZ | 5SXS 4KA6 5SYJ 3N3N 6CDQ 5SXT 5SYI 3N3P 5KSG 4KWQ 5KSN 5SXQ 3N3Q 5KT8 6CFQ 3WXO 4PAE |
| ISZ | 2VCN 1W6F 3U72 2VCF 3I6N 2VCS 1XR3 2V2E |
| K27 | 2WHR |
| AN5 | 2WNL |
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.