(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: F9E
File name: alatis_output_compound.sdf
|
Formula: C14H22N6O5 Compound mass: 354.3608 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 1.00
- Compound probability: 0.52
List of identified carbohydrate fragments:
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C3H6O3
Fragment probability: 1.00
Fragment mass: 90.0777
Fragment main chain atoms: [3, 8, 4]
Fragment all atoms: [3, 32, 33, 21, 47, 8, 40, 25, 4, 34, 35, 24]
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C8H14N1O4
Fragment probability: 0.65
Fragment mass: 190.21630000000002
Fragment main chain atoms: [3, 8, 4, 24, 13, 9, 7, 1]
Fragment all atoms: [3, 32, 33, 21, 47, 8, 40, 25, 4, 34, 35, 24, 13, 23, 9, 41, 15, 7, 39, 2, 29, 30, 31, 1, 26, 27, 28]
-
C5H8N1O2
Fragment probability: 0.55
Fragment mass: 116.13800000000002
Fragment main chain atoms: [13, 9, 7, 1]
Fragment all atoms: [13, 24, 23, 9, 41, 15, 7, 39, 2, 29, 30, 31, 1, 26, 27, 28]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| F9E | 6GS4 |
| TXC | 6GZ9 4AQL |
| GA2 | 1KI2 4DA6 |
| AC2 | 3MJR 2KI5 5I3C 1PWY 4DA7 |
| GNG | 3IOM 3SKI 5OR5 2ZI7 3SKT 3SKW 1NH3 3DS7 5FBG 3SKL 6P2H 4LCN 3SKR 4DA0 2A8G |
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:
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- The NetwrokX library is used in the CTPIC source codes.
- The Open Babel software package is used in the CTPIC source codes.