(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: DMC
File name: alatis_output_compound.sdf
|
Formula: C14H19N1O3 Compound mass: 249.3048000000001 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.93
- Compound probability: 0.39
List of identified carbohydrate fragments:
-
C5H5O2
Fragment probability: 0.45
Fragment mass: 85.08110000000002
Fragment main chain atoms: [14, 10, 3]
Fragment all atoms: [14, 18, 17, 37, 10, 8, 34, 11, 3, 25, 26, 27]
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C2H1O2
Fragment probability: 0.93
Fragment mass: 85.08110000000002
Fragment main chain atoms: [14, 10]
Fragment all atoms: [14, 18, 17, 37, 10]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| DMC | 4GCH |
| 2HC | 1V5Z 5BNL |
| 18A | 4HJT |
| SN1 | 1K2I |
| HC4 | 3PHY 1OTD 1XFQ 1UWP 1ODV 2KX6 3UME 1D7E 3A5R 1T1B 2O7F 1F98 1OTE 4I3I 1T19 4HY8 1MZU 3VE4 1TS6 1XFN 5J0A 1OTA 2ZOI 5MOV 1S1Y 1OT6 2QJ5 1UGU 1OT9 5Y8T 4ALB 4BBT 4I39 1TS0 4F8J 4WL9 2PYP 1TS7 2O7B 3UMD 3VE3 1GSV 1T1A 6MMD 2ZOH 1T18 4RGR 1S1Z 1GSX 3PYP 2J3J 3UBA 5GX9 4I3A 1OTB 1NWZ 2QJ7 1T1C 6MKT 1TS8 1UWN 1S4S 1F9I 4WLA 1S4R 4BBU 1GSW 4I3J 4I38 4BBV 2D01 4B9O 1OTI 2QWS 5X13 2I9V 4EYO 2PHY 5VFM 4QEM 2D02 2PYR |
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.