(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: D66
File name: alatis_output_compound.sdf
|
Formula: C17H26N2O5 Compound mass: 338.39770000000004 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.50
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C5H5N1O3
Fragment probability: 0.50
Fragment mass: 129.11370000000002
Fragment main chain atoms: [17, 14, 19, 16]
Fragment all atoms: [17, 22, 23, 50, 14, 44, 8, 38, 39, 10, 42, 19, 16, 21]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| D66 | 3Q43 |
| D50 | 3Q44 |
| BES | 4ZLA 4FYR 2ZOG 3KR4 2ZOF 3H8G 4FKK 2DQM 5NTD 3MDJ 1XRY 2YD0 5IB9 3FUH 4GAA 4XMX 1HS6 2HPT 4RUH 4KXB 2XQ0 2EK9 1TXR 3FTX 3FUF 3EBH 3FUE 1GW6 |
| EBT | 3M50 |
| 0QI | 1ATL |
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
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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.