LLNL-02 (CHEBI:180652)

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ChEBI Name	LLNL-02

ChEBI ID	CHEBI:180652

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C15H21N3O2

Net Charge

Average Mass

275.352

Monoisotopic Mass

275.16338

InChI

InChI=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

InChIKey

VGSLVDUZHCKPJC-RGZVIEDOSA-N

SMILES

[H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Application(s):	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	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

Citation	Type	Source
34330964	PubMed citation	Europe PMC

Last Modified

30 September 2021