A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.
DOI: 10.14469/hpc/5990 Metadata
Created: 2019-08-04 08:42
Last modified: 2019-08-14 07:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
In the pipeline reports on an intriguing new ring system acting as an isostere for morpholine. I was interested in how this ring system might function electronically and so I delved into the article.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6010 | 12b (1S,6R) with dispersion, opt, alt conf for O, optrot, [a]D +216.91 |
| 10.14469/hpc/6012 | 12b (1S,6R), with dispersion, rotamer 1, vcd |
| 10.14469/hpc/5997 | D with dispersion opt conf1 G= -612.312143 VCD |
| 10.14469/hpc/6013 | 12b (1S,6R) with dispersion, rotamer 2, vcd |
| 10.14469/hpc/5998 | D with dispersion opt conf2 G=-612.312576 VCD |
| 10.14469/hpc/5999 | 12b with dispersion, opt |
| 10.14469/hpc/6007 | 12b with dispersion, rotamer, G=-879.326725 |
| 10.14469/hpc/6006 | 12b (1S,6R), with dispersion, optrot, [a]D +118.01 |
| 10.14469/hpc/6008 | 12b with dispersion, opt, alt conf for O, G=-879.326693 |
| 10.14469/hpc/6009 | 12b (1S,6R) with dispersion, opt, C-Ar rotamer, optrot, [a]D -54.13 |
| 10.14469/hpc/5989 | Rotation scan for D +5 with dispersion |
| 10.14469/hpc/5991 | Rotation scan for D +5 without dispersion |
| 10.14469/hpc/5993 | D with dispersion opt conf1 G= -612.312143 |
| 10.14469/hpc/5994 | D with dispersion opt conf2 G=-612.312576 |
| 10.14469/hpc/5995 | D with dispersion opt conf1 G= -612.312143 optrot +16 |
| 10.14469/hpc/5996 | D with dispersion opt conf2 G=-612.312576 optrot -31 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.jmedchem.9b00348 | Article: Discovery of 3‑Oxabicyclo[4.1.0]heptane, a Non-nitrogen Containing Morpholine Isostere, and Its Application in Novel Inhibitors of the PI3K-AKT-mTOR Pathway |
| References | 10.14469/hpc/5992 | Blog post: A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles. |
| References | 10.5517/ccdc.csd.cc20kz6s | Crystal structure of "12b" |