Chemical Components in the PDB

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6F1 : Summary

Code

6F1

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C20 H21 F3 N2 O4 S

Formal charge

0

Molecular weight

442.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(C)c(C)cc(c1)S(=O)(N(c3cc2OCC(N(CC)c2cc3)=O)CC(F)(F)F)=O
SMILES CACTVS 3.385 CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
SMILES OpenEye OEToolkits 2.0.4 CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C
Canonical SMILES CACTVS 3.385 CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
Canonical SMILES OpenEye OEToolkits 2.0.4 CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C

IUPAC InChI

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

IUPAC InChI key

LODXRGHOWOQXTP-UHFFFAOYSA-N
6F1

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-25

Last modified at

2016-06-10

Status

Released

Obsoleted

Not Assigned