(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: S80
File name: alatis_output_compound.sdf
|
Formula: C20H37N3O6 Compound mass: 415.5228 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.17
List of identified carbohydrate fragments:
-
C3H7N1O1
Fragment probability: 0.50
Fragment mass: 73.0935
Fragment main chain atoms: [12, 29, 3]
Fragment all atoms: [12, 55, 56, 10, 51, 52, 23, 29, 3, 36, 37, 38]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| S80 | 1BIW |
| BB2 | 1WS1 4WXL 2KMN 3M6R 5MTE 3U04 1LRU 2OS3 1IX1 5VCP 2OKL 4DR9 1Q1Y 3M6P 5NJB 6CK7 1G2A 5NSQ 3G5K 5CVQ 5I2B 5T8Z 1SZZ 5JF1 4Q4E 3PN4 4JE7 3M6Q 2OS1 5NTH 4E9B 3UWB 1LRY 5Y1X 1LQY |
| RO4 | 2TCL |
| 3KS | 4WCN |
| J0J | 4BOL |
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.