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CHEBI:180652 - LLNL-02

ChEBI IDCHEBI:180652
ChEBI NameLLNL-02
Stars
DefinitionA member of the class of benzazepines that is 2,3,4,5-tetrahydro-1H-2-benzazepine substituted by a (2S)-2-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl group at position 2. It is an antidote currently in development for nerve agent poisoning.
Last Modified30 September 2021
SubmitterAdnan
DownloadsMolfile
FormulaC15H21N3O2
Net Charge0
Average Mass275.352
Monoisotopic Mass275.16338
SMILES[H]/C(=N\O)C(=O)N[C@@H](C)CN1CCCc2ccccc2C1
InChIInChI=1S/C15H21N3O2/c1-12(17-15(19)9-16-20)10-18-8-4-7-13-5-2-3-6-14(13)11-18/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,17,19)/b16-9+/t12-/m0/s1
InChIKeyVGSLVDUZHCKPJC-RGZVIEDOSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
antidote to organophosphate poisoning  A role borne by a molecule that acts to counteract or neutralise the deleterious effects of organophosphates or acetylcholinesterase inhibitors (nerve agents).
ChEBI Ontology
Outgoing Relation(s)
LLNL-02 (CHEBI:180652) has role antidote to organophosphate poisoning (CHEBI:90753)
LLNL-02 (CHEBI:180652) is a aldoxime (CHEBI:22307)
LLNL-02 (CHEBI:180652) is a benzazepine (CHEBI:35676)
LLNL-02 (CHEBI:180652) is a secondary carboxamide (CHEBI:140325)
LLNL-02 (CHEBI:180652) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
(2E)-2-(hydroxyimino)-N-[(2S)-1-(1,3,4,5-tetrahydro-2H-2-benzazepin-2-yl)propan-2-yl]acetamide
Synonyms  Source
LLNL02ChEBI
LLNL 02ChEBI
Manual XrefsDatabases
US20190152920Patent
Citations