(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: CRN
File name: alatis_output_compound.sdf
|
Formula: C4H9N3O2 Compound mass: 131.13280000000003 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.71
- Compound probability: 0.67
List of identified carbohydrate fragments:
-
C3H6N1O2
Fragment probability: 0.71
Fragment mass: 145.13949999999997
Fragment main chain atoms: [3, 2, 7, 1]
Fragment all atoms: [3, 9, 8, 18, 2, 13, 14, 7, 1, 10, 11, 12]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NMG | 4V7N 3L2F 3L2G 1XCJ |
| CRN | 1V7Z 3A6J 3B6R |
| IOM | 1VRP 1U6R 1RL9 |
| CMS | 1CHM 3Q9N |
| UGY | 4E2S |
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.