(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: BCN
File name: alatis_output_compound.sdf
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Formula: C6H13N1O4 Compound mass: 163.17120000000008 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.78
- Compound probability: 1.00
List of identified carbohydrate fragments:
-
C4H10N1O2
Fragment probability: 0.56
Fragment mass: 132.16049999999998
Fragment main chain atoms: [3, 1, 7, 2, 4]
Fragment all atoms: [3, 16, 17, 8, 22, 1, 12, 13, 7, 2, 14, 15, 4, 18, 19, 9, 23]
-
C4H8N1O3
Fragment probability: 0.78
Fragment mass: 146.1441
Fragment main chain atoms: [3, 1, 7, 5, 6]
Fragment all atoms: [3, 16, 17, 8, 22, 1, 12, 13, 7, 5, 20, 21, 6, 10, 11, 24]
-
C4H8N1O3
Fragment probability: 0.78
Fragment mass: 146.1441
Fragment main chain atoms: [4, 2, 7, 5, 6]
Fragment all atoms: [4, 18, 19, 9, 23, 2, 14, 15, 7, 5, 20, 21, 6, 10, 11, 24]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| BCN | 2R4J 5ELE 5DOG 5FP3 6AE8 6HMY 4HT3 6HMW 6HJD 6EN6 1QUS 4RG3 5ELC 4HPX 2JC5 3SBI 4Q6D 5ELF 5TIW 4LHC 4AZI 6GX9 3KE7 6G6T 6DXU 5LLH 1LTM 1V0J 4B7U 3SAX 5ELB 5OGO 2OV5 4QIY 2A81 4Q07 3THE 4Q08 2YDN 4OYN 4QJM 4YKH 5DRS 5N5G 2Y42 5C7G 3SBH 4H2E 5T45 6HNV 3M2N 2V8G 4HN4 4OQQ 5L1R 5L73 6QL1 1KI0 5DOH 6GPL 3HWR 3S8X 6G96 3GQE 5OHH 4PZH 3SAP 2R6S 2V8H 5T91 3VRH 5LLE 6HQ8 6QL2 6RS9 3U69 3S9T 3H7Q 5LL4 6HQ6 5CGQ 2X7W 4WW6 4Q06 3GIA 6RB7 5WHW 5LLG 1KMI 4HPJ 1QDR 4Q6E |
| NTA | 3UFK 1NFT 5X5P 1GVC 4H0W |
| 2JC | 4MZL |
| IPG | 2SEM |
| SAR | 1CWC 1L1V 1CYB 2POY 3CYS 3EOV 1UNJ 2RMB 1FJA 5HOY 4HIV 209D 5N0Q 4NTR 3ODL 2RMC 1A7Y 5A0E 1I3W 3ODI 5HOW 1OVF 5V64 4DGC 1CSA 2OJU 4YV9 3M1B 5V65 5HOX 2X2C 4QFU 2D55 1CWM 4NTP 1MNV 3BO7 1CWB 1C5F 5SUT 1DSD 2RMA 3PMP 1CWL 316D 1CYN 4OHZ 1QFI 3T2I 6DO1 3M17 6NNV 1UNM 4FN5 2ESL 6PT2 3T26 5XJM 3L8H 2Z6W 5SUU 1A7Z 1XQ7 1QNG 5N0X 4HY7 6MJG 1IKF 1QNH 5O45 5V63 1CWA 6J0H 173D 1CWO 3QSE 5GWX 1DSC 5HIL 4JJM 1CWF 4OI0 1MIK 1M63 1MF8 6HMZ 2X7K 1CYA 2WFJ 1BCK |
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.