(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BXT
File name: alatis_output_compound.sdf
|
Formula: C7H14N2O4 Compound mass: 190.1965000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.83
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C3H4N1O3
Fragment probability: 0.83
Fragment mass: 104.08439999999999
Fragment main chain atoms: [4, 5, 6]
Fragment all atoms: [4, 22, 23, 13, 5, 24, 8, 6, 11, 10, 27]
-
C5H6N2O2
Fragment probability: 0.42
Fragment mass: 144.1514
Fragment main chain atoms: [4, 13, 7, 9, 2]
Fragment all atoms: [4, 22, 23, 5, 24, 6, 8, 13, 7, 12, 9, 2, 17, 18, 19]
-
C6H9N2O4
Fragment probability: 0.61
Fragment mass: 204.20319999999995
Fragment main chain atoms: [6, 5, 4, 13, 7, 9, 3, 1]
Fragment all atoms: [6, 11, 10, 27, 5, 24, 8, 4, 22, 23, 13, 7, 12, 9, 3, 20, 21, 1, 14, 15, 16]
-
C5H7N2O4
Fragment probability: 0.62
Fragment mass: 189.1688
Fragment main chain atoms: [6, 5, 4, 13, 7, 9, 2]
Fragment all atoms: [6, 11, 10, 27, 5, 24, 8, 4, 22, 23, 13, 7, 12, 9, 2, 17, 18, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BXT | 6FLD 6FQN 6EUL 6EYF 6EUE 6EZ2 |
| N10 | 2Q0S |
| OZT | 3H6F 3HF9 3H6I 3MFE |
| 3MO | 2HOS |
| OAS | 2VAV 5JD5 5F19 5LEZ 3FYU 4R4N 4LQ5 4ZU1 2VAX 4ZU8 4ZU6 4MH9 4LQ2 3N8Y 5LEY 6GMG 4MII 4XS7 5DBE 4R4F 4UBU 3VSD 4CQM 1EBV 4MIL 5HBG 2C58 4ORE |
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.