(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: AM2
File name: alatis_output_compound.sdf
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Formula: C21H41N5O11 Compound mass: 539.5754999999984 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.97
List of identified carbohydrate fragments:
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C6H9N2O3
Fragment probability: 1.00
Fragment mass: 161.1785
Fragment main chain atoms: [6, 2, 5, 12, 15, 17]
Fragment all atoms: [6, 48, 23, 2, 41, 42, 5, 47, 22, 12, 54, 28, 74, 15, 57, 31, 77, 17, 59, 35]
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C7H9N1O4
Fragment probability: 1.00
Fragment mass: 160.1475
Fragment main chain atoms: [8, 3, 7, 19, 36, 18]
Fragment all atoms: [8, 50, 33, 3, 43, 44, 7, 49, 24, 19, 61, 35, 36, 18, 60, 14, 56, 11, 53, 30, 76]
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C7H9N1O4
Fragment probability: 1.00
Fragment mass: 159.13960000000003
Fragment main chain atoms: [20, 33, 8, 18, 14, 11, 30, 56, 76]
Fragment all atoms: [20, 62, 37, 33, 8, 50, 3, 43, 44, 7, 49, 18, 60, 36, 14, 11, 53, 26, 30, 56, 76]
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C6H10N1O5
Fragment probability: 1.00
Fragment mass: 178.16270000000006
Fragment main chain atoms: [16, 13, 10, 9, 34, 21, 32, 58, 78, 29, 55, 75]
Fragment all atoms: [16, 13, 10, 52, 25, 9, 51, 4, 45, 46, 27, 73, 34, 21, 63, 37, 32, 58, 78, 29, 55, 75]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| AM2 | 6MN4 2M4Q 4AQY 2G5K 4K31 1YRJ 2OE5 2OE8 |
| 51G | 5CFT 5IQG 5IQC |
| SMI | 3I0O |
| HYG | 3DF1 4V64 1HNZ 4LFA 3DF3 4LF5 6EK0 6QZP |
| HY0 | 3TYK 3W0P 4XCB 3W0N 3W0Q 3W0S 3W0R 3W0O 6IY9 3OVC |
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.