(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 2ML
File name: alatis_output_compound.sdf
|
Formula: C7H15N1O2 Compound mass: 145.1989000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.80
List of identified carbohydrate fragments:
-
C5H7N1O2
Fragment probability: 0.50
Fragment mass: 86.08900000000001
Fragment main chain atoms: [6, 7, 3]
Fragment all atoms: [6, 9, 10, 25, 7, 4, 20, 21, 5, 22, 8, 3, 17, 18, 19]
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C2H1O2
Fragment probability: 0.93
Fragment mass: 86.08900000000001
Fragment main chain atoms: [6, 7]
Fragment all atoms: [6, 9, 10, 25, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 2PI | |
| ILE_LEO2H | |
| ILE_LFZW | |
| NVA | 1ZNM 6D37 2I6U 2N2W 2N2X 2N2V 1OBC 5BQQ 1FB5 5BPO 4NF2 5ZEF 2BTE 1OBH 4WJ5 4H31 1C9Y 1B6H 1Z3M 1Z3P 1JDX |
| LEU |
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.