(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: NDB
File name: alatis_output_compound.sdf
|
Formula: C7H18N1O4S1 Compound mass: 212.28640000000013 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.43
- Compound probability: 0.38
List of identified carbohydrate fragments:
-
C3H8N1O1
Fragment probability: 0.43
Fragment mass: 117.169
Fragment main chain atoms: [6, 5, 8, 2]
Fragment all atoms: [6, 26, 27, 9, 30, 5, 24, 25, 8, 2, 17, 18, 19]
Most similar ligands:
| Ligand Expo ID | PDB protein complex ID |
| NDB | 5U77 3KBO |
| T3A | 2R45 2R4E 1ZDY 2R46 6CIG |
| NDS | 5NX7 2NP5 3IJC 5NX6 1TCV 4IRZ 2V42 1U3C 1U3D |
| MPO | 5DWZ 2Q3U 4KOP 1KJ9 4LXX 6GVB 5BSF 3D0Q 4LXQ 5BSG 4N0Z 3U52 1KJJ 2F2H 4LRQ 6FBQ 4CQT 4LXT 6HLA 4CQR 5Z3M 1F07 4CQS 4I3G 4KYD 6HLM 6ET2 4N11 1XSK 4CQU 4F7I 4LXU 5AJM 1XSI 5BSE 2AXI 1KJQ 1KJ8 1EZ1 3B30 5VA8 3UQI 4CQZ 4CQP 5ZH2 6HL3 4P04 5BWG 4LY0 6HLJ 1EYZ 4Z6Z 6CBO 5CSQ 5WB9 6H1T 3SKY 1L9L 4LY3 3FEC 6I8N 4LXY 6HSU 2EVE 4MZB 4XP9 3B2S 1VKP 4N10 2RDB 4CQQ 5I0I 6GSZ 3KSX 2RKV 4HJM 1KJI 6FK3 5KGP 4MZC 5U23 |
| EP1 | 5CS3 5KF8 5KGJ 5VYQ 1RJN 5KF9 1RJM |
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.