Home Analyzed databases NMRFAM Servers News:
Aug 2018 : We deployed ALATIS application programming interface (API) here
May 2018 : More than 91M PubChem entries have been processed and are available via the search engine.April 2018 : ALATIS naming system adopted by NMReData:
https://doi.org/10.1002/mrc.4737 .December 2017 : ALATIS naming system adopted by BMRB .
Outputs for PubChem CID 91124997:Compound name: 4,6-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium
ALATIS formula: C15H16N PubChem formula: C15H16N+ PubChem weight: 210.3 PubChem mass: 210.128 View original at PubChem
Standard InChI (download) : InChI=1S/C15H16N/c1-11-6-5-9-15-14-8-4-3-7-13(14)10-12(2)16(11)15/h3-9,12H,10H2,1-2H3/q+1/t12-/m0/s1
Output in pdb format (download)
Output in xyz format (download)
Download outputs as ZIP file
Citation:
Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms ", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773
Hesam Dashti , Jonathan R. Wedell , William M. Westler , John L. Markley, Hamid R. Eghbalnia, “Automated evaluation of consistency within the PubChem Compound database” , Scientific Data volume 6, Article number: 190023 (2019), doi:10.1038/sdata.2019.23, https://www.nature.com/articles/sdata201923
Disclaimer:
ALATIS is available to the public as a web-service via our web-server ,
and also through the NMRBox virtual machine . The custom source code, developed using the academic license of MATLAB® in the
Linux environment (MATLAB® 2016a for CentOS 6.5). This work is copyrighted under the terms of GPL. 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 ALATIS publication
is cited.
The input/output file formats to ALATIS are Mol V2000 and its corresponding SDF. Other acceptable input/output file formats of this website are provided by utilizing
the Open Babel (The Open Source Chemistry Toolbox) software package, please comply with the Open Babel license agreements.
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