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

Home
Process a structure file

Publication files:

Formula: C₂₀H₂₄N₁₀O₁₂P₂
Compound mass: 658.4109999999988
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₇N₁O₄
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [8, 40, 20, 12, 14]
Fragment all atoms: [8, 54, 2, 47, 48, 38, 40, 20, 60, 30, 12, 56, 32, 66, 14, 58, 42]
C₅H₇N₁O₄
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [7, 39, 19, 11, 13]
Fragment all atoms: [7, 53, 1, 45, 46, 37, 39, 19, 59, 29, 11, 55, 31, 65, 13, 57, 41]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
2BA	4QSK 4YP1 4QKA 6N5R 4QLM 4QLN 4RWW 4D3H 6IYF 4YS2 6N5T 5XSN 6N5K 4QK9 6N5L 6N5N 5CFN 4QK8 5VYZ 6N5O 3MUV 4W92 6A03 3C1Y 6N5S 4YXM 5F29 4QSH 4W90 6CY7 5VZ0 6N5Q 6N5P 5KS7 6HVL 4S1B 6CFF 4WK1 3C21 5UXF 4XTT 4RLE
CMP	5C6C 4CYD 1XFW 2K0G 2PW3 2GZW 6H4G 2CGP 4A2U 6CJU 2ZMF 1RUO 5AHW 1HW5 3U0Z 4D7T 3N4M 6B6H 3KCC 1I5Z 1Z5U 6GYO 6HQ5 6EZU 3I54 6GQU 1J59 3PNA 5KBF 5JRH 1CX4 1ZRF 3R6S 3OCP 4AVC 5O3Q 1CGP 3MZH 6GPR 1RUN 3RPQ 4I0B 1YKD 4CLP 3OF1 1ZRD 4FT8 4MGI 6MMQ 1SK6 4EV0 1LB2 5J3U 4HBN 3H3U 4I02 3ROU 3RYP 5K8S 1I6X 4HZF 1O3T 3RDI 1NHK 6UQG 3BPZ 2PTM 6HQ4 1O3Q 4I01 1O3S 3U10 6UQF 6DT4 1ZRC 1Q5O 3SHR 3CLP 3OGJ 5BTX 4MX3 2OUR 3IYD 3U11 1O3R 5W10 5U6P 5CIZ 4QX5 4I0A 3RYR 1Q43 4CLT 4AVB 1VP6 1RGS 6GPO 4I09 2OZ6 2OUY 3ETQ 1LPC 3OTF 3QOP 1ZRE 1G6N 6HQ3 3N10 5KJX 5KJY 4MGK 3GYD
A3P	1OUQ 4NDZ 5WRI 3HYK 3U3K 4EEC 5X2B 1FMJ 2H8K 6MFE 3BFX 1Q20 1G3M 3AP3 1T8T 3F3Y 1X8K 1Z28 6B52 4JVM 3QVU 1Q22 5BYJ 4JVL 2ZVQ 2OQ2 5TIX 6B50 1FTH 2GWH 6BDR 6OTR 5IUF 2D06 3AP1 5WRJ 1AQU 3UAN 1O0F 1HI4 1X8L 1T8U 2ZYW 1VKJ 1EFH 1BO6 5T03 2A3R 3QVV 1Q1Q 4JVN 1X8J 6BDP 1Q1Z 3U3R 6B4X 2OVF 5TIZ 5BYK 5T0A 3U3M 4GBM 6OXI 5TIV 4W4G 5T05 1ZRH 1FML 3QMN 3AP2 2XG1 6B53 5TIW 3U3J 4MUB 6B4Y 2ZPT 6BDQ 1Q3V 1AQY 1NST 5MEK 3F5F 6B4Z 3RTB 2Z5F 6BDS 6B51 4V5K 3CKL 3U3O 6B54 4GRA 1Z29 4MUA 3BD9 2REO 2QG8 4GOX 6AIX 2ZVP 5TIY 6AIY 5DJG 1LS6 1CY0 1KA1 2XFZ
PRX	2P2Q 5K85 2P2M 5IFI 2P20 2P2J 1PG3 1PG4 2P2B
5SV	5EY8 5EY9

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).