(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: JPQ
File name: alatis_output_compound.sdf
|
Formula: C9H12N2O3 Compound mass: 196.2027000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.41
- Compound probability: 0.50
List of identified carbohydrate fragments:
-
C5H7N1O1
Fragment probability: 0.41
Fragment mass: 53.0394
Fragment main chain atoms: [3, 7]
Fragment all atoms: [3, 21, 5, 1, 2, 15, 16, 17, 18, 19, 20, 7, 12, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| JPQ | 6R1X |
| OHM | 2NTF |
| AFA | |
| SNN | 3H5R 3NZM 5NIJ 6ICC 5LU9 4N6O 6IDV 4DXK 3I4W 6AKQ 6A56 3IFJ 6DHI 6AZT 4CUO 2OMK 3ESM 1WL8 5LU8 5LUB 2IMZ 6AL1 3C03 5JIW 4DX3 2YHW 5OBT 6AL0 3IGD 4N6N 4D3Y 4D3Z 5LUA 1JBE 3K82 4D3X 6ICF 1AT5 |
| G7Z | 6HK2 |
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.