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

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Process a structure file

Publication files:

Formula: Br₄C₁₅H₁₂O₅S₁
Compound mass: 623.9332999999995
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₃
Fragment probability: 0.38
Fragment mass: 66.1009
Fragment main chain atoms: [2, 15]
Fragment all atoms: [2, 29, 30, 31, 15]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
ZXG	3PBA
XDI	3OSW 5HJG 4JVM 6GNO
TYS	2K05 5A2M 2MPM 5JFD 4YAQ 6FGP 2JH6 1P8V 1MUE 6U0N 8KME 2K3U 3QWC 3Q6F 2ZI2 1YPM 2L87 3UWJ 4BAO 1GHY 3U4E 2K03 1YPG 2ZC9 4Z61 5YY4 4Z5W 3MUG 5L6N 6ROT 2GDE 2C8Z 1DOJ 6CA7 2BVR 4UEH 1AD8 2ZDA 1D3D 1GWB 1C4V 4BAH 5UWE 3QX5 6GBW 5VJ6 3BIV 1K22 3U9A 1Z71 1C1V 4RQQ 1QHR 1NY2 1D3Q 6U0L 2C90 1MU6 1C4Y 2QAD 4Z63 3DHK 2BVS 5U1F 4ORG 1YPE 1A4W 1AY6 1VR1 6I51 3U2S 1JMO 5UBM 3SI3 4AY9 1ZRB 1D6W 2JH5 1G1S 1NT1 4NZE 3SI4 2ZHE 1YPL 1AE8 3D49 1C5O 4Z64 1C1U 4UDW 4OD1 6E4Z 1AWF 3HAT 3T5F 2C93 1RIW 1ZGI 4E7R 5LCE 1C5L 4BAQ 6CA9 1OOK 3RMO 5DT1 3RMN 4OCW 5LPD 4UFD 4UFF 1QJ6 2ZF0 1BCU 2ZFQ 1H8D 1HGT 6EO9 2ZIQ 3PO1 1D3P 3P17 5JPM 4BAN 3RM2 4BAM 4N3L 4LXB 1A61 1H8I 1C5N 1AFE 2C8W 2RLL 1A5G 3PMH 3DT0 1SL3 2ZG0 3QTO 1WBG 6CA6 2UUJ 2ZDV 4MQW 1HAH 2JH0 4YES 4FXG 1K21 1D4P 1O2G 3U1S 4UFG 1FPC 6MEO 3C1K 1ZGV 1C4U 1YPK 2C8X 3RLY 5JZY 1BB0 1B5G 1WAY 1TA6 1AIX 1XM1 1CA8 1RZG 5MM6 5MLS 1O5G 4UD9 2ZHQ 6MET 1TA2 1UMA 1A46 3RLW 1AI8 2UUF 1NRS 1HDT 3QTV 2ZGB 3EQ0 5MJT 3F68 1QBV 1MU8 3UTU 1KTT 1YPJ 1D9I 1KTS 1GHW 3EGK 2PW8 1T4V 1TBZ 5UY3 2BDY 1C1W 2ZO3 3SHA 2BVX 1TOM 3RML 3RMM 1GJ4 2C8Y 2UUK 1D3T 7KME 1SB1 6EO8 3BIU 2ZHF 1AHT 1A2C 3U98 2ZFR 1HAG 3SV2 4BAK 2ZGX 1GHV 2PKS 5AHG 1G32 5AFY 1G30 4DQO 1TMU 2BXU 1QJ7 1GJ5 2ZFP 5AF9 1TMB 2BXT 2ZFF 4UE7 4UFE 3RM0 2ZNK 1GHX 1QJ1 5AFZ 4LOY 6HSX 1TWX 3DUX 3SHC 1NO9 1NM6 2ZHW 1BA8 1T4U 6FJT
STY
FY5	6HCO

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).