(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: X3X
File name: alatis_output_compound.sdf
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Formula: C6H15O8P1 Compound mass: 246.15170000000012 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.87
List of identified carbohydrate fragments:
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C6H14O6
Fragment probability: 0.98
Fragment mass: 246.1517000000001
Fragment main chain atoms: [1, 5, 3, 13, 15, 14, 4, 6, 2]
Fragment all atoms: [1, 16, 17, 7, 26, 5, 24, 9, 28, 3, 20, 21, 13, 15, 14, 4, 22, 23, 6, 25, 10, 29, 2, 18, 19, 8, 27]
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C3H7O3
Fragment probability: 0.98
Fragment mass: 91.0856
Fragment main chain atoms: [1, 5, 3]
Fragment all atoms: [1, 16, 17, 7, 26, 5, 24, 9, 28, 3, 20, 21, 13]
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C4H9O4
Fragment probability: 0.99
Fragment mass: 215.11790000000005
Fragment main chain atoms: [1, 5, 3, 13, 15, 14, 4]
Fragment all atoms: [1, 16, 17, 7, 26, 5, 24, 9, 28, 3, 20, 21, 13, 15, 14, 4, 22, 23]
-
C4H9O4
Fragment probability: 0.99
Fragment mass: 215.11790000000005
Fragment main chain atoms: [2, 6, 4, 14, 15, 13, 3]
Fragment all atoms: [2, 18, 19, 8, 27, 6, 25, 10, 29, 4, 22, 23, 14, 15, 13, 3, 20, 21]
-
C3H7O3
Fragment probability: 0.98
Fragment mass: 91.0856
Fragment main chain atoms: [2, 6, 4]
Fragment all atoms: [2, 18, 19, 8, 27, 6, 25, 10, 29, 4, 22, 23, 14]
-
C2H4O2
Fragment probability: 1.00
Fragment mass: 184.0841
Fragment main chain atoms: [3, 13, 15, 14, 4]
Fragment all atoms: [3, 20, 21, 13, 15, 14, 4, 22, 23]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| CU7 | 6B63 |
| KSV | 6NM5 |
| X3X | 4N6K |
| G3P | 1IXN 6TIM 6UTM 3QVQ 5CSS 1OF8 6UTN 1IXO 6UTO 5FF7 2Y61 3RF6 4Y7G 4XC1 6HUL 6KE5 3UWU 1DC4 2J9X 6JUH 2Y62 4XZ9 1Z82 4X9M 5XJ6 1QI1 4HG9 5EY5 3WXJ 3PL9 1Y38 4WN0 5T9B 3CEP 1FDJ 4RKU 5T9C 3EKZ 4AQ4 4NHB 4PFB 1WBJ 2TSY |
| 1GP | 5B69 4MM1 2F6X 3W00 2Y62 5WCX 3VZY 4RGQ 4XC3 2VYV 4JEJ 2Y61 4NAE 3EW5 3K42 3O07 6JO3 6DGM |
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.