Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Formula: C₂₉H₃₆N₈O₁₅P₂
Compound mass: 798.5868999999984
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [23, 21, 17, 50, 28]
Fragment all atoms: [23, 77, 41, 87, 21, 75, 39, 85, 17, 73, 9, 66, 67, 48, 50, 28, 79, 36]
C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [22, 24, 29, 51, 18]
Fragment all atoms: [22, 76, 40, 86, 24, 78, 42, 88, 29, 80, 37, 51, 18, 74, 10, 68, 69, 49]
C₂H₄O₃
Fragment probability: 0.97
Fragment mass: 262.0482
Fragment main chain atoms: [9, 48, 53, 52, 54, 49, 10]
Fragment all atoms: [9, 66, 67, 48, 53, 52, 54, 49, 10, 68, 69]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
EAD	2H9I
P1H	2NTJ 2NTV
DG1	2PR2
1DG	2CIG
NAI	6DHN 4XD2 3RFV 2A92 3AY6 1I0Z 6C5A 4PLY 4M49 5IXS 6JD1 5ITV 3PRJ 3Q2K 1PJ2 4PLV 1GZ6 4CV2 4Y9D 6DHD 3PLR 4WLO 3JD4 1NZW 3TE5 4DTI 6A3J 1O02 4RLS 5TOV 3EEW 6CDF 4UUN 5Z20 2P9E 5G2O 4L4S 5ZJ5 5Z21 5VN0 4QO7 5H5X 5U8W 4ITU 4ZCC 4Q9N 1I10 4YAI 6KE3 3JD3 1NFQ 4N54 3JD2 2GWL 6Q9C 5ZZ7 1C1D 2YVJ 3ZU3 4Q39 1P1K 5VWU 1ZMD 3JD1 6TIR 3GGO 4R69 4PLW 2P9C 1P1R 5YAP 6Q9K 6DUM 4R68 1EK6 2IMP 1VL0 3RSQ 4PLT 3FHM 3NT4 4FJU 5W8K 1NZZ 5W8L 1P1J 6A3G 2Q3E 1F17 2HMS 6C5Z 4MIO 5YVT 2YBB 4GDD 5ZJD 3H3F 5TEI 4FW8 6Q9G 1E3E 2DTE 1YL7 4QO8 4JNK 3ZU5 6MVA 1VRW 4PLH 4YVF 5NQQ 3UNI 1OG4 2HMT 4PLC 3AFO 3VDR 4TVB 4XDY 2AQ8 1KY5 6MV8 4YAG 6A3I 4DRE 2VHV 4NBU 4P53 4J4B 4JAF 5K4W 1ZRQ 4H8A 4Q3B 4GL4 5VN1 4OKN 3RTD 6AC1 1E3I 3NT2 1O0S 4J49 4UUP 1T25 2VHW 1V35 3NT5 6Q9J 2J6L 3ZU2 4EUE 4Q3A 5VL0 4LTN 1ZPT 5JAM 5KVV 3X2E 3UH1 4YSW 4CUK 3AMZ 2Q1S 4M54 4YB4 4X4L 4BKU 4CV3 1RM0 1T2C 5H04 4J4H 5WU0 5BWM 1LSU 3MEQ 3AUT 4WB9 3WGH 6B9U 5TOW 4G73 1L7E 4G6H 3IAM 6AD4 2P9G 5JAI 1GIQ 3QVT 3X2F 5JAQ 1T26 4PLG 4DQU 1ZK0 4PLF 4U6Q 2DKN 1JKI 6CWA 1T2E 5A1T 4BKQ 4YTY 4YAC 5YIJ 1DLJ 6CDR 5WJS 2VHZ 1ZJY 4YKF 3ADP 6CT6 4IM7 4BKR 6MVT 2PA3 4ILK 4PLZ 5TJY 3ZU4 5TLB 4XSH

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

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.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).