A1AW2

1-[(4-bromophenyl)methyl]-1,4-diazepane

Created:	2024-07-10
Last modified:	2025-03-26

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1 entries where A1AW2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	6

2D diagram of A1AW2

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Chemical Component Summary
Name	1-[(4-bromophenyl)methyl]-1,4-diazepane
Systematic Name (OpenEye OEToolkits)	1-[(4-bromophenyl)methyl]-1,4-diazepane
Formula	C₁₂ H₁₇ Br N₂
Molecular Weight	269.181
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(CN2CCCNCC2)cc1
SMILES	CACTVS	3.385	Brc1ccc(CN2CCCNCC2)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCCNCC2)Br
Canonical SMILES	CACTVS	3.385	Brc1ccc(CN2CCCNCC2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCCNCC2)Br
InChI	InChI	1.06	InChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
InChIKey	InChI	1.06	PUTBARDRYLXING-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2794807

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.