Abaucin

antibioticmech:curator-f8f4ef7fbd ·ANTIBACTERIAL ·MINTED PROPOSED

A spirocyclic substituted phenethylamine with narrow-spectrum antibacterial activity against Acinetobacter baumannii. — DOI:10.1038/s41589-023-01349-8

Chemical structure

Computed structure properties
Molecular formula	C21H21F3N2O2
Charge	0
Average mass	390.4 Da
Monoisotopic mass	390.1555124 Da
Source	https://pubchem.ncbi.nlm.nih.gov/compound/10000456 · retrieved 2026-09-07
InChIKey	HIDWEYPGMLIQSN-UHFFFAOYSA-N

SMILES

C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)

Also called

RS-102895 (EXACT_SYNONYM)— curator
RS102895 (EXACT_SYNONYM)— curator
MLJS-21001 (EXACT_SYNONYM)— curator

Cross-references

Identifiers for this same structure in other resources. An accession that lands on two different structures in this corpus is withheld from both rather than shown here, since it names at most one of them.

pubchem.compound:10000456

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

antibacterial agent CHEBI:33282

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version	Evidence
CURATOR	`DOI:10.1038/s41589-023-01349-8#abaucin`	Abaucin	`antibioticmech:curator-f8f4ef7fbd`	2026-09-07	DOI:10.1038/s41589-023-01349-8 — "Liu et al. discovered abaucin in a deep-learning screen and reported narrow-spectrum antibacterial activity against Acinetobacter baumannii, including clinical isolates with intrinsic and acquired resistance mechanisms." (PubChem CID 10000456 supplies the standard InChI, InChIKey, formula, and SMILES for abaucin.)

Curation history

PROPOSED_FROM_CURATOR_INVENTORY 2026-09-08 · seed_from_sources
Proposed from curation/curator_antibiotics.tsv

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record (YAML).

Explore across X-Mech: MediaIngredientMech (Abaucin) · CultureMech · NaturalProductMech · PathwayMech · TraitMech