Structure · dataset · 2025
Atomic-level structure of the amorphous drug Atuliflapon via NMR crystallography
Listed in Materials Cloud Archive
We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography.
Description
The ensemble of preferred structures allows us to identify a number of specific conformations and interactions that stabilize the amorphous structure. These include preferred hydrogen-bonding motifs with water and with other drug molecules, as well as conformations of the cyclohexane and pyrazole rings that stabilize structure by indirectly allowing for optimization of hydrogen bonding.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/cmh66-t8h09 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:9r-b9 ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/cmh66-t8h09 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- Atuliflapon · NMR crystallography · solid-state NMR
- From keywords
- Chemistry · Materials Science
- Inferred from text
- Cheminformatics and quantitative structure-activity relationships 76%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | cmh66-t8h09 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:field:340404 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (76%) |
| concepts[field].local:field:chemistry | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:atuliflapon | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:nmr-crystallography | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:solid-state-nmr | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |