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

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Process a structure file

Publication files:

Formula: C₁₀H₁₆N₂O₁₁P₂
Compound mass: 402.18780000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₇N₁O₃
Fragment probability: 1.00
Fragment mass: 129.1137
Fragment main chain atoms: [2, 6, 7, 22, 8]
Fragment all atoms: [2, 29, 30, 6, 34, 23, 7, 35, 4, 32, 33, 21, 22, 8, 36, 12]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
THP	6U0W 1STH 3ERO 4MIU 4KV6 2NUC 1STA 3D4D 5KRU 1JOQ 4PMB 4YIJ 5F2D 3P1H 4RKL 4K2L 3SR1 4N9T 4OL7 1STB 4DFA 3HEJ 4KD3 1SYF 4NP5 4K5X 4QF4 5KYI 3TP7 4KY7 3PMF 3D6C 6OKA 5ISR 5CR3 4EQN 3C1E 3D8G 4KJN 2OEO 4ZUI 3QB3 5EGZ 3E5S 4WRD 4F8M 4KTA 6AMF 4F7X 3OWF 1AEX 5C6A 3QOL 4KJO 5CV9 4K5W 4PNY 5IGC 3OSO 4K5V 4NMZ 1TR5 5C4H 4HTH 3R3O 6OK8 3SXH 3ITP 3SK4 4LAA 4DGZ 5IOD 4WOR 3SHL 4TRD 5C3X 4KY5 3S9W 3VA5 3QON 5C5M 4KD4 5EKK 1A3U 4S3S 4IAL 5CV7 4HMI 3EVQ 5I9O 1A3V 4NKL 5C3W 5I6Y 4IZ8 4Z8F 2SNM 4ME5 4IUN 5EGT 5C4Z 4DF7 4ODG 3QOJ 5IGD 3TP5 3SK5 2ENB 3H6M 1ENC 4K2K 4ZUJ 4NDX 5CV5 4J1M 5CGK 4R8N 5K5P 6B8R 4K6D 1SNC 5IOC 3NXW 5EKL 5HGT 1CY1 5IGF 1SYB 2OF1 5CV6 3MXP 5DEH 3HZX 5J1Z 5JOB 3MHB 5CC4 2SNS 5KIX 3MZ5 1TT2 6U0X 3TP8 4ZQ3 4KHV 1NUC 2OXP 5DAU 3NP8 2RBM 3RUZ 4EQO 3NHH 1A2U 6EEG 3NQT 3DHQ 4N9P 5E3F 3BDC 5HUR 5IGE 4EOA 5I9P 5KGU 4DU9 3TME 1SNM 5KYL 5CV4 5IGG 5KEE 3NUC 4EQP 6OK9 1SYD 4HMJ 4PMC 1A3T 3P75 5NUC 5I6W 1JOK 3V2T 5IGB 5JAV 3C1F 3LX0 5E1F 5C5L 1A2T 1STG 4KY6 3NK9 3TP6 5CV8 4RKB 4J6H 1STY 5J22 3ERQ 3SK6 3MVV 5IIF 3MEH
PTP
ATD	1BX5
T3P	1CY6 1CY8 3ROG 3LXO 1Z4K 1C2Q
T

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).