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- ChemComp-ECV: 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: ECV
NameName: 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide

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Chemical information

Composition
Formula: C20H18FN3O5 / Number of atoms: 47 / Formula weight: 399.372 / Formal charge: 0
Others

5mwp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ECV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MWP
History
Create componentJan 19, 2017
Initial releaseMar 7, 2018
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 3.385CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6CNC(=O)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1

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InChIKey

InChI 1.03MBKYLPOPYYLTNW-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5mwp:
The structure of MR in complex with AZD9977.

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