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- ChemComp-6F1: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6F1
NameName: 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

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Chemical information

Composition
Formula: C20H21F3N2O4S / Number of atoms: 51 / Formula weight: 442.452 / Formal charge: 0
Others

5iz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6F1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IZ0
History
Create componentMar 25, 2016
Initial releaseJun 15, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)COc2cc(ccc12)N(CC(F)(F)F)[S](=O)(=O)c3ccc(C)c(C)c3
OpenEye OEToolkits 2.0.4CCN1c2ccc(cc2OCC1=O)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03LODXRGHOWOQXTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(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

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PDB entries

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PDB-5iz0:
RORgamma in complex with agonist BIO592 and Coactivator EBI96

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