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- ChemComp-EWN: 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzox... -

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Basic information

EntryDatabase: PDB chemical components / ID: EWN
NameName: 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one

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Chemical information

Composition
Formula: C21H21FN2O4 / Number of atoms: 49 / Formula weight: 384.401 / Formal charge: 0
Others

6gev

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GEV
History
Create componentApr 27, 2018
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / 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 3.385CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6CC(C)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6CC(C)C[C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F

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InChI

InChI 1.03InChI=1S/C21H21FN2O4/c1-12(2)7-15-10-27-19-9-14(22)4-5-17(19)24(15)21(26)13-3-6-18-16(8-13)23-20(25)11-28-18/h3-6,8-9,12,15H,7,10-11H2,1-2H3,(H,23,25)/t15-/m0/s1

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InChIKey

InChI 1.03CERMKIOTMWNAGM-HNNXBMFYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one

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PDB entries

Showing all 1 items

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

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