(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DHF
File name: alatis_output_compound.sdf
|
Formula: C19H21N7O6 Compound mass: 443.4125 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.68
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C5H7N1O4
Fragment probability: 0.68
Fragment mass: 146.121
Fragment main chain atoms: [13, 6, 5, 12, 18]
Fragment all atoms: [13, 27, 28, 52, 6, 39, 40, 5, 37, 38, 12, 45, 24, 18, 31, 32, 53]
-
C5H6N1O3
Fragment probability: 0.55
Fragment mass: 111.0985
Fragment main chain atoms: [18, 12, 24, 16]
Fragment all atoms: [18, 31, 32, 53, 12, 45, 5, 37, 38, 6, 39, 40, 24, 16, 29]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DHF | 1RF7 3DL6 1MXH 6MT8 1TYS 6NND 3DL5 3FRD 6CXK 6PXH 4PDJ 6CYV 1LCB 4EZ8 4DPD 2RK1 6MTH |
| 78H | 3TYA 2Y5S |
| TGQ | 6F6Z |
| 1YJ | 4YFY 5VYS 6CI5 4LY3 5UIL |
| THL | 1WOO 2YCK 3G5R |
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.