(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: RNT
File name: alatis_output_compound.sdf
|
Formula: C6H14O5 Compound mass: 166.17180000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.98
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C6H14O5
Fragment probability: 0.83
Fragment mass: 166.17180000000005
Fragment main chain atoms: [2, 4, 6, 5, 3, 1]
Fragment all atoms: [2, 15, 16, 7, 21, 4, 18, 9, 23, 6, 20, 11, 25, 5, 19, 10, 24, 3, 17, 8, 22, 1, 12, 13, 14]
-
C3H7O3
Fragment probability: 0.98
Fragment mass: 104.10420000000002
Fragment main chain atoms: [2, 4, 6]
Fragment all atoms: [2, 15, 16, 7, 21, 4, 18, 9, 23, 6, 20, 11, 25]
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C2H5O1
Fragment probability: 0.62
Fragment mass: 58.0789
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 12, 13, 14, 3, 17, 8, 22]
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C3H7O2
Fragment probability: 0.75
Fragment mass: 88.1048
Fragment main chain atoms: [1, 3, 5]
Fragment all atoms: [1, 12, 13, 14, 3, 17, 8, 22, 5, 19, 10, 24]
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C6H13O4
Fragment probability: 0.79
Fragment mass: 118.13070000000002
Fragment main chain atoms: [1, 3, 5, 6]
Fragment all atoms: [1, 12, 13, 14, 3, 17, 8, 22, 5, 19, 10, 24, 6, 20, 4, 18, 2, 15, 16, 9, 23, 11, 25]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 62W | 5HKO |
| MTL | 1P6K 3N66 4KCN 5VUN 1ZZU 5VUO 1M2W 3N62 4RYA 4D33 1RS7 3N65 1RS6 1ZZQ 4D39 6AUU 2VFU |
| TLZ | 4XSM 4RY9 |
| SOR | 5A06 5XIM 2XIN 2VFT 2DXR 3XIM 5NHA 4XIA 6BJD 5M6G 1XIH 3BRF 5K4P 5JO9 6FK2 1D8C 1FQB 1FQA 4DVO |
| X9X | 4WT7 |
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.