(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: B86
File name: alatis_output_compound.sdf
|
Formula: C9F1H12N3O4 Compound mass: 245.2072000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.53
List of identified carbohydrate fragments:
-
C5H9N1O3
Fragment probability: 1.00
Fragment mass: 131.1295
Fragment main chain atoms: [5, 6, 17, 7, 1]
Fragment all atoms: [5, 23, 15, 29, 6, 24, 3, 21, 22, 14, 28, 17, 7, 25, 13, 1, 18, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| B86 | 3IPX |
| F01 | 3ELC |
| LDC | 2NO7 |
| DCZ | 5OCZ 5OE1 6ALU 6ALT 5ODM 2Z6Q 6RIO 6ALS 2A30 5ODF 1RMY 3QBA 2VP5 1VQ5 3UGW 2A2Z 1P61 5FBD 5FBG 1VQP 1P60 2NO1 1J90 |
| C37 | 3TAG 3TAF 4DKJ |
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.