(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: KEN
File name: alatis_output_compound.sdf
|
Formula: C3H9N1 Compound mass: 59.109899999999996 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.20
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C2H6N1
Fragment probability: 0.20
Fragment mass: 73.1166
Fragment main chain atoms: [2, 4, 3]
Fragment all atoms: [2, 8, 9, 10, 4, 3, 11, 12, 13]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DMN | 4R7C 5LTH 5LTI 4P40 |
| KEN | 4HVN 4OMF 4NEL 3KEN |
| TMA | 4YLQ 6R2W 1EK6 5JRQ 1SW4 5KGA |
| NC | |
| TMO | 4A0T 3T29 6G13 4TSM 3T28 4OB5 6B1B 3EV5 5DCD 6GN3 6GN2 6T0E 5EOM 6FJ2 5WLQ 3T2H 5A3Y 4XZ6 5N2W 5SZP 6H54 5D09 3MQI 3T25 4FL9 3O1H 6D6Y 3T2A 4MO9 |
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.