(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: SCM
File name: alatis_output_compound.sdf
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Formula: C14H24N2O7 Compound mass: 332.3486000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.91
List of identified carbohydrate fragments:
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C10H11N1O6
Fragment probability: 1.00
Fragment mass: 185.1339
Fragment main chain atoms: [22, 12, 11, 23, 14, 13]
Fragment all atoms: [22, 12, 41, 10, 39, 7, 36, 19, 46, 11, 40, 8, 37, 9, 38, 16, 23, 14, 6, 4, 33, 34, 17, 20, 47, 13, 42, 21]
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C6H8N2O4
Fragment probability: 1.00
Fragment mass: 174.15420000000003
Fragment main chain atoms: [8, 9, 7, 10, 12, 11]
Fragment all atoms: [8, 37, 16, 9, 38, 18, 45, 7, 36, 15, 10, 39, 19, 46, 12, 41, 22, 11, 40, 23]
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C6H8O5
Fragment probability: 1.00
Fragment mass: 160.1244
Fragment main chain atoms: [4, 6, 14, 13, 21, 5]
Fragment all atoms: [4, 33, 34, 6, 17, 14, 20, 23, 47, 13, 42, 22, 21, 5, 35, 1, 24, 25, 26]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| SCM | 2QOY 2QP0 4V57 4V56 2QOW 2QOU 1FJG |
| SMI | 3I0O |
| AM2 | 6MN4 2M4Q 4AQY 2G5K 4K31 1YRJ 2OE5 2OE8 |
| 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.