A1MBC

3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine

Created:	2025-08-06
Last modified:	2025-10-08

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1 entries where A1MBC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	5

2D diagram of A1MBC

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Chemical Component Summary
Name	3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine
Synonyms	MERCK-544; Compound 544
Systematic Name (OpenEye OEToolkits)	3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine
Formula	C₁₇ H₂₅ N₃
Molecular Weight	271.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4
SMILES	OpenEye OEToolkits	2.0.7	C1CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4
Canonical SMILES	CACTVS	3.385	C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4
InChI	InChI	1.06	InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2/t12-,13+,14-,17-
InChIKey	InChI	1.06	VFTQRHWULYJKCI-ZZNDEYBLSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.