(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 368
File name: alatis_output_compound.sdf
|
Formula: B1C18H21N4O5 Compound mass: 384.19329999999997 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.30
- Compound probability: 0.36
List of identified carbohydrate fragments:
-
C7H5N1O2
Fragment probability: 0.30
Fragment mass: 137.139
Fragment main chain atoms: [17, 27, 16, 9, 23, 18]
Fragment all atoms: [17, 25, 27, 16, 44, 12, 3, 4, 31, 32, 9, 37, 38, 23, 18]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| 368 | 1ZLR |
| 412 | 1ZML |
| HDB | 1ZMJ |
| 0OM | 4EH5 |
| 3D0 | 4U5S |
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.