(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: SYN
File name: alatis_output_compound.sdf
|
Formula: C8H8 Compound mass: 104.14880000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.38
- Compound probability: 0.25
List of identified carbohydrate fragments:
-
C2H3
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 9, 10, 2, 11]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| SYN | 4HGG 4HGH 4HGF 4HGI 6R3L 4HM7 6EL0 |
| 4VP | 4S13 |
| MBN | 4NI0 5TDT 3P5Q 1YZI 2VRL 3ONZ 5E6E 5TDS 4NI1 4N8T 3EN1 5BWE 4ZBV 5HWV 4I7K 2DN1 3D17 1JLX 3GUK 1R1X 3D7O 5XOO 4W53 |
| 9Y3 | 6AGN |
| 9Y6 | 6AGN |
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.