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Summary Geometry Related PDB entries

6F1

Summary

Name:	N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
Formula:	C20 H21 F3 N2 O4 S
Formal charge:	0
Formula weight:	442.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
OpenEye OEToolkits	2.0.4	~{N}-(4-ethyl-3-oxidanylidene-1,4-benzoxazin-7-yl)-3,4-dimethyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(C)c(C)cc(c1)S(=O)(N(c3cc2OCC(N(CC)c2cc3)=O)CC(F)(F)F)=O
InChI	InChI	1.03	InChI=1S/C20H21F3N2O4S/c1-4-24-17-8-6-15(10-18(17)29-11-19(24)26)25(12-20(21,22)23)30(27,28)16-7-5-13(2)14(3)9-16/h5-10H,4,11-12H2,1-3H3
InChIKey	InChI	1.03	LODXRGHOWOQXTP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
SMILES	CACTVS	3.385	CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C
SMILES	OpenEye OEToolkits	2.0.4	CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C

222415

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