(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BC8
File name: alatis_output_compound.sdf
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Formula: C11H15N1O10 Compound mass: 321.2369000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.88
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [6, 2, 1, 5, 9]
Fragment all atoms: [6, 14, 13, 33, 2, 25, 26, 1, 23, 24, 5, 31, 12, 9, 19, 20, 36]
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C6H7N1O6
Fragment probability: 0.88
Fragment mass: 158.1086
Fragment main chain atoms: [7, 3, 11, 4, 8]
Fragment all atoms: [7, 15, 16, 34, 3, 27, 28, 11, 10, 21, 12, 22, 37, 4, 29, 30, 8, 17, 18, 35]
-
C10H12N1O6
Fragment probability: 0.57
Fragment mass: 200.1683
Fragment main chain atoms: [7, 3, 11, 10, 12, 5, 9]
Fragment all atoms: [7, 15, 16, 34, 3, 27, 28, 11, 4, 29, 30, 8, 22, 37, 10, 21, 12, 5, 31, 1, 23, 24, 2, 25, 26, 9, 19, 20, 36]
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C10H12N1O6
Fragment probability: 0.57
Fragment mass: 200.1683
Fragment main chain atoms: [8, 4, 11, 10, 12, 5, 9]
Fragment all atoms: [8, 17, 18, 35, 4, 29, 30, 11, 3, 27, 28, 7, 22, 37, 10, 21, 12, 5, 31, 1, 23, 24, 2, 25, 26, 9, 19, 20, 36]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BC8 | 5F09 |
| SN0 | 2FG7 2FG6 3L04 3L02 3L05 3L06 |
| NLG | 2RD5 5DOU 4USJ 3ZZH 3ZZF 4YK9 2BUF 4NF1 1OH9 4K30 2W4N 2V5H 2JJ4 4YJ4 4NEX 2BTY 4AB7 3L86 1GS5 3B8G 1OHA 1GSJ |
| SF8 | 3LI2 3LHS |
| D6M | 5NIQ 4APD |
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.