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Summary Geometry Related PDB entries

6EW

Summary

Name:	N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
Formula:	C23 H27 F3 N2 O4 S
Formal charge:	0
Formula weight:	484.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
OpenEye OEToolkits	2.0.4	~{N}-(5-ethyl-3,3-dimethyl-4-oxidanylidene-2~{H}-1,5-benzoxazepin-8-yl)-3,4-dimethyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(c1ccc(c(c1)C)C)(N(c2ccc3c(c2)OCC(C)(C)C(N3CC)=O)CC(F)(F)F)=O
InChI	InChI	1.03	InChI=1S/C23H27F3N2O4S/c1-6-27-19-10-8-17(12-20(19)32-14-22(4,5)21(27)29)28(13-23(24,25)26)33(30,31)18-9-7-15(2)16(3)11-18/h7-12H,6,13-14H2,1-5H3
InChIKey	InChI	1.03	NWOKNZFZDJIXMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)C(C)(C)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
SMILES	CACTVS	3.385	CCN1C(=O)C(C)(C)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCN1c2ccc(cc2OCC(C1=O)(C)C)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C
SMILES	OpenEye OEToolkits	2.0.4	CCN1c2ccc(cc2OCC(C1=O)(C)C)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C

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