ALATIS@NMRFAM-outputs

ALATIS outputs for bmse000653.mol

Standard InChI (download):
InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1
output in pdb format (download):
output in xyz format (download):

The InChI-1 program has generated the following warning:
"Warning (Proton(s) added/removed) structure #1."

Check the structure file for possible problems. This type of warnings could become problematic if you are interested in running ANTECHAMBER.

Correspondence map between input and unique labels (download)
uploaded structure file (aux. option applied)(download)	structure file with unique atom labels(download)

Mixture identified
Individual molecules in the mixture along with their unique labels:

Download molecule 1

Correspondence map between input and unique labels of molecule 1(download):

Download molecule 2

Correspondence map between input and unique labels of molecule 2(download):

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

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 utilizingthe Open Babel (The Open Source Chemistry Toolbox) software package, please comply with the Open Babel license agreements.

Contact:

For any question or concern please contact Hesam Dashti (dashti@wisc.edu).