(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 0XC
File name: alatis_output_compound.sdf
|
Formula: C6H12N2O2 Compound mass: 144.17120000000006 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.40
List of identified carbohydrate fragments:
-
C2H1O2
Fragment probability: 0.93
Fragment mass: 71.05460000000001
Fragment main chain atoms: [6, 5]
Fragment all atoms: [6, 9, 10, 22, 5]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 0XC | 4H1A |
| 157 | 1QHR |
| AHA | |
| ACA | 5OCK 5NWV 1ILP 3VWP 5T5J 5NWW 2ZM7 2ZM8 2JT9 5NWU 4DXU 5NVP 3A2Q 3KIV 4JT0 4JSQ 4JSU 5IZF 1ILQ 2PK4 1KQS 2DCF 6G4E 3CME 1VQ8 2ZMA 5I73 4HXY 1CEA 6DCM 1VQK 1VQ9 3VWR 4LAJ 3CMA 1HPK 2ZM9 4ERJ 1M90 3A66 4G24 1VQ6 6NK0 3A65 1PK2 1VQN 3VWQ |
| DOA | 2DCX 1H8T 1EOJ 1EOL |
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.