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- ChemComp-EY8: [(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: EY8
NameName: [(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide

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Chemical information

Composition
Formula: C18H16FN3O6S / Number of atoms: 45 / Formula weight: 421.4 / Formal charge: 0
Others

6gg8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EY8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GG8
History
Create componentMay 4, 2018
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N[S](=O)(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)N3c4ccc(cc4OCC3CS(=O)(=O)N)F)NC(=O)CO2

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)N3c4ccc(cc4OC[C@@H]3CS(=O)(=O)N)F)NC(=O)CO2

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InChI

InChI 1.03InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1

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InChIKey

InChI 1.03FDWPXNLUFQNWMH-GFCCVEGCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-6gg8:
Mineralocorticoid receptor in complex with (s)-13

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