XDZ

2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide

Created:	2023-10-30
Last modified:	2024-02-28

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1 entries where XDZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	10

2D diagram of XDZ

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Chemical Component Summary
Name	2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide
Synonyms	Epoxykinin
Systematic Name (OpenEye OEToolkits)	2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-~{N}-cycloheptyl-ethanamide
Formula	C₁₉ H₂₀ Br F₃ N₂ O₂
Molecular Weight	445.274
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)C(=O)c1cn(CC(=O)NC2CCCCCC2)c3ccc(Br)cc13
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)C(=O)c1cn(CC(=O)NC2CCCCCC2)c3ccc(Br)cc13
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C19H20BrF3N2O2/c20-12-7-8-16-14(9-12)15(18(27)19(21,22)23)10-25(16)11-17(26)24-13-5-3-1-2-4-6-13/h7-10,13H,1-6,11H2,(H,24,26)
InChIKey	InChI	1.06	LJWGWJLCHFYATI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46500462

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.