(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 8UD
File name: alatis_output_compound.sdf
|
Formula: C7H9N3O1 Compound mass: 151.16550000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.36
List of identified carbohydrate fragments:
-
C2H3N1O1
Fragment probability: 0.50
Fragment mass: 54.0704
Fragment main chain atoms: [1, 9, 7]
Fragment all atoms: [1, 12, 13, 14, 9, 7, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 8UD | 5PP0 |
| 4FG | 4YPX |
| 8RM | 5POM |
| NCA | 4A3U 6IN7 2HJH 1ISM 3ROZ 3ZJQ 1YC2 3O94 2E5D 4AE1 5CF9 2ZB7 1R15 5NY7 3DZG 3UPW 1ISI 4HYF 2R6V 2Z77 3U9H 3ROP 1YC5 5VW4 4RMJ 5V4V 5YSI 5WQP 1DMA 2QQG 5Z3J 2R9J 2QHF 3NN0 2OTV 5J6H 5N3H 2OD9 3I9J 5VW9 2C8A 4YP2 5VW5 3ROD 5M10 2A15 2H4J |
| 0ON | 4EH6 |
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.