(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: G90
File name: alatis_output_compound.sdf
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Formula: C22H25N3O2 Compound mass: 363.45180000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.56
- Compound probability: 0.41
List of identified carbohydrate fragments:
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C8H14N1O2
Fragment probability: 0.53
Fragment mass: 145.1989
Fragment main chain atoms: [15, 18, 14, 25, 22, 1]
Fragment all atoms: [15, 47, 48, 27, 18, 49, 26, 52, 14, 45, 46, 25, 22, 2, 11, 31, 32, 33, 42, 43, 17, 1, 28, 29, 30]
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C4H6N1O2
Fragment probability: 0.56
Fragment mass: 145.19890000000004
Fragment main chain atoms: [15, 18, 14, 25, 22]
Fragment all atoms: [15, 47, 48, 27, 18, 49, 26, 52, 14, 45, 46, 25, 22]
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C5H8N1
Fragment probability: 0.36
Fragment mass: 56.105999999999995
Fragment main chain atoms: [1, 22, 2]
Fragment all atoms: [1, 28, 29, 30, 22, 11, 42, 43, 17, 25, 2, 31, 32, 33]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| G90 | 4AMI |
| B9U | 6J84 |
| E9M | 6HVB 6BVW |
| TPL | 1EE7 |
| TIG | 3O3E 3O3D |
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.