(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: HIQ
File name: alatis_output_compound.sdf
|
Formula: C9H15N3O5 Compound mass: 245.23190000000014 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.84
- Compound probability: 0.41
List of identified carbohydrate fragments:
-
C3H7N1O3
Fragment probability: 0.84
Fragment mass: 91.0856
Fragment main chain atoms: [3, 9, 4]
Fragment all atoms: [3, 21, 22, 13, 29, 9, 17, 32, 12, 4, 23, 24, 14, 30]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| HIQ | 2IU4 |
| OYL | 4OYL |
| MH1 | |
| NEM | |
| HIC | 5MVY 3G37 4PL8 6QRI 6FHL 1MDU 5OOD 3G88 5NLS 5JLF 5NLR 6OX1 5ONV 5NBM 5H53 4A7F 3J82 5NLT 4PKI 5MVA 5N04 5NLN 5NLQ 5UFV 4EIR 3J8A 3G8A 2FXU 1Y64 2ASO 4H03 5ACF 6HAQ 6DJO 2VCP 1YXQ 6AVB 2ZWH 3M1F 6DJM 6DJN 4A7H 1C0F 2HMP 6I4M 3A5L 4Y3J 1DEJ 5ACH 4A7L 6ICT 5NBN 5OOE 2GWK 3MFP 5NLP 3CI5 5NOG 5LSV 3A5M 6OX2 1QZ5 2A42 5NOJ 5T7K 3M3N 1WUA 3A5O 6H1Z 3W3D 3HBT 2A40 2BTF 5OOF 5ACG 6AV9 4A7N 4OPB 5O2X 2PBD 2PAV 5OOC 5N05 5O2W 1J6Z 4PKG 5NBL 1QZ6 1ESV 3CIP 5NKW 1C0G 3G89 3CHW 5ZZA 2A3Z 4EIS 2YET 5T7N 2A41 6RSW 1LOT 2GWJ 5T7J 1S22 1MA9 5ACJ 1EQY 5ACI 3ZUD 3A5N 1HLU 6HA5 6FM2 2Q97 2Q0U 1NWK 1ATN 5NLO 2D1K 4Z94 |
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 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.