(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 89A
File name: alatis_output_compound.sdf
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Formula: C14H23N3O7 Compound mass: 345.34740000000005 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C8H12N1O5
Fragment probability: 1.00
Fragment mass: 218.18350000000004
Fragment main chain atoms: [9, 14, 24, 8, 10, 11, 7, 46, 3, 18, 17, 19, 40, 47]
Fragment all atoms: [9, 39, 14, 42, 22, 24, 8, 38, 4, 34, 35, 10, 11, 41, 23, 7, 46, 3, 31, 32, 33, 18, 17, 19, 40, 47]
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C4H4N2O2
Fragment probability: 0.40
Fragment mass: 112.10640000000001
Fragment main chain atoms: [1, 5, 16, 13]
Fragment all atoms: [1, 25, 26, 27, 5, 36, 12, 20, 15, 16, 13, 21]
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C3H4N1O2
Fragment probability: 0.57
Fragment mass: 72.0625
Fragment main chain atoms: [2, 6, 13]
Fragment all atoms: [2, 28, 29, 30, 6, 37, 23, 13, 21, 16]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 89A | 5G3R |
| AH0 | 6FBT 4GVI 6I0N 5AA1 5AA2 4BXE 3D2Y 4CHX 4MO5 3QBX 6FCR 2Y2B 1QTE 5AO7 |
| NM9 | 4CFO 5AO8 |
| UM0 | 3GKR |
| NXD | 2G5R |
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.