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

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Process a structure file

Publication files:

Formula: C₉H₁₅N₂O₁₄P₃
Compound mass: 468.14119999999997
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₃
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [3, 5, 6, 23, 8]
Fragment all atoms: [3, 31, 32, 5, 35, 12, 39, 6, 36, 4, 33, 34, 22, 23, 8, 37, 11]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
DUT	4QG0 4RXQ 1EXC 1XS1 5Y5Q 2V9X 2NOM 1XS6 1SMC 1F7Q 1PKJ 1SM8 1SYL 2NVX 2NVQ 2WE3 5TFA
DUD	3C3I 3ELH 2Y1T 3FCV 2HR6 2OL0 3C2T 1SLH 2YZJ 1Q5H 3CA9 1DUD 1OGK 4AMB 4AN4 1DUC
HXB	3M8S
TTP	4QFZ 1XJM 5VZC 1G2V 4P9D 5CNV 3SUN 4A6A 2JA1 4M9H 5YUY 4TNQ 2UZ3 3QET 1IIM 5YV4 4TNZ 3OSN 1W4R 6CZC 5YUT 5C2O 6IG1 1XBT 6N7S 1T3N 6N7I 3HNE 6N7N 3PW2 4TO5 6N7T 6N7W 6N7V 3KHR 4XUS 6N9V 4RXS 4KHY 5VZF 3O0O 5YUX 1ZM7 6M7T 3HND 4UXJ 3G6Y 1XJE 3HNF 6N9W 8ICJ 1ZET 2JCS 4XJC 4TO6 5VS3 1MP3 4TO2 5YUR 4FJ9 5VS1 5YV0 5VRY 3HPO 5EDW 2DPJ 2R1R 5YUZ 2WVJ 5TYB 6N9X 1RTD 5TF8 2W9C 8ICY 3HNC 2J87 3CFR 5TUS 1H79 5TXX 5TXZ 2FLL 4TQR 8ICX 3NGI 1MC3 4FJN 4FS1 2VP0 5YUW 3SUO 3KHL 5TYU 1S0O 3O0N 1OE0 3O0Q 1N5J 5TYC 4FK2 3MX2 2QXX 5YUV 4R1R 3K58 1NJY 2OH2 5DG7 3Q8S 2BCV 5CJ7 5VS2 5YUU 5VZ9 4J2D 3CFP 1CR1 3CQ8 6MV9 5TYD 5TYW 6B5K 4X3V 3PW5 5VRW 4KHU 5ULW 5VRX 6IPJ 2CVY 4HO3 1PEQ 4KHW 1IG9 4DTJ 5TYV 2J4Q 5YUS 6MT9 3SQ2 5VZI 2CVW 4XRH 4DTX 5YV3 1QTM 4J2A 3GV7 4KHS 4FJJ 6JOP 4YFU 3SQ4 3NHG 6N9U 8ICW 2PYL 6MVE 4KI6 3QEP 3RRH 4LRL 5VRZ 4KI4 2GGQ 9ICU
UTP	2BNF 4JST 6G9W 4EP7 1TWF 4FYY 2J4L 5W0O 5WU2 3MX5 6CZB 6OGZ 5U03 3HIY 1UEI 4KGZ 5VZE 6P71 3HJ1 4E80 4J6X 4RY5 1V34 5A2Y 2YU9 2JI5 4ZDJ 6K32 4BPW 5WU3 6HIZ 4JLZ 2ICX 5IDO 4FHP 5TFF 4EDR 4E7C 5VE7 3OH0 4BLR 4FYX 1GX6 4KH1 1R8C 4ZDK 3PKY 2IKF 4O8E 2B51 6AEH 5Z4M 4HO6 5VZH 5VZB 4HO9 5Z09 6HIW 4F04 5KAL 1NB6 2E9Z 4FH5 5A9A 2NVZ 2IM3 4LIL 5VZ8 6HIV 2B56 4HOS 4AT9 2Q0F 6TZ2 6IKZ 2IM2 1R9S

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).