E4X

4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide

Created:	2019-10-16
Last modified:	2020-10-28

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1 entries where E4X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	51
Aromatic Bond Count	17

2D diagram of E4X

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Chemical Component Summary
Name	4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-bromanyl-~{N}-[(1~{S},2~{R})-2-naphthalen-1-yl-1-(2-oxidanylidene-3~{H}-1,3,4-oxadiazol-5-yl)propyl]benzenesulfonamide
Formula	C₂₁ H₁₈ Br N₃ O₄ S
Molecular Weight	488.354
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]([CH](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc2c1cccc2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br
Canonical SMILES	CACTVS	3.385	C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc2c1cccc2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br
InChI	InChI	1.03	InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1
InChIKey	InChI	1.03	RXRDLPNXTGZSLC-YJYMSZOUSA-N

Related Resource References

Resource Name	Reference
PubChem	132203645

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.