(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NM3
File name: alatis_output_compound.sdf
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Formula: C8H18N1O2 Compound mass: 160.2333000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.29
- Compound probability: 0.36
List of identified carbohydrate fragments:
-
C3H8N1
Fragment probability: 0.29
Fragment mass: 101.16959999999999
Fragment main chain atoms: [1, 4, 9, 3]
Fragment all atoms: [1, 12, 13, 14, 4, 21, 22, 9, 3, 18, 19, 20]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NM3 | 4C5W |
| IVL | 4BG1 |
| MN1 | 5FXV 1NLP 5FZ6 1NLO |
| NM2 | 2WSX 3O2G 4M8J |
| DLT | 4BGM |
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.