WLJ

(azepan-1-yl)(2,6-difluorophenyl)methanone

Created:	2020-10-30
Last modified:	2020-11-11

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3 entries where WLJ 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 WLJ

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Chemical Component Summary
Name	(azepan-1-yl)(2,6-difluorophenyl)methanone
Systematic Name (OpenEye OEToolkits)	azepan-1-yl-[2,6-bis(fluoranyl)phenyl]methanone
Formula	C₁₃ H₁₅ F₂ N O
Molecular Weight	239.261
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCCC1)C(c2c(cccc2F)F)=O
SMILES	CACTVS	3.385	Fc1cccc(F)c1C(=O)N2CCCCCC2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)F)C(=O)N2CCCCCC2)F
Canonical SMILES	CACTVS	3.385	Fc1cccc(F)c1C(=O)N2CCCCCC2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)F)C(=O)N2CCCCCC2)F
InChI	InChI	1.03	InChI=1S/C13H15F2NO/c14-10-6-5-7-11(15)12(10)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2
InChIKey	InChI	1.03	RRINWFXOXXUQGK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	588249

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.