(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 668
File name: alatis_output_compound.sdf
|
Formula: C25Cl1F3H35N3O3 Compound mass: 518.0104999999998 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.11
List of identified carbohydrate fragments:
-
C2H3N1O1
Fragment probability: 0.50
Fragment mass: 82.1036
Fragment main chain atoms: [4, 30, 22]
Fragment all atoms: [4, 45, 46, 47, 30, 22, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 668 | 5HJP 5HJS |
| 5T0 | 5EYR |
| 5TG | 5F08 |
| 755 | 5T36 |
| B3N | 6PI1 3Q9B 5DC5 4BZ7 3F06 4QA1 5THT 5THS 1T67 3EZP 4RSY 3MZ3 3MZ6 3EW8 5THV 3MZ7 5THU 3MZ4 4QA4 3EZT |
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.