(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: A91
File name: alatis_output_compound.sdf
|
Formula: C17H15N5O2 Compound mass: 321.3327 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.00
- Compound probability: 0.08
List of identified carbohydrate fragments:
-
C2
Fragment probability: 0.00
Fragment mass: 62.0495
Fragment main chain atoms: [6, 7]
Fragment all atoms: [6, 7]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| A91 | 2QG2 |
| FEW | 6GWR |
| 0LI | 4TYJ 4V04 3OXZ 6EG9 4V01 3ZOS 3IK3 4QRC 4U0I 4C8B 4UXQ |
| 89I | 2I6B |
| KZP | 6NSQ |
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.