(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 47R
File name: alatis_output_compound.sdf
|
Formula: C6H14N2 Compound mass: 114.18820000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.36
- Compound probability: 0.75
List of identified carbohydrate fragments:
-
C3H5N1
Fragment probability: 0.36
Fragment mass: 98.1459
Fragment main chain atoms: [1, 4, 8, 6]
Fragment all atoms: [1, 9, 10, 11, 4, 18, 19, 8, 6]
-
C3H5N1
Fragment probability: 0.36
Fragment mass: 98.1459
Fragment main chain atoms: [2, 5, 8, 6]
Fragment all atoms: [2, 12, 13, 14, 5, 20, 21, 8, 6]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 47R | 4Y4Z |
| EGD | 2F32 6HBX 5O62 |
| E4N | |
| NET | 1KEE 1CS0 1M6V 1C3O 1CE8 1A9X 1JDB 1T36 1C30 1BXR |
| TEA | 1BD1 4HNH |
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.