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- ChemComp-J67: (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: J67
NameName: (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime

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Chemical information

Composition
Formula: C25H19FN2O4 / Number of atoms: 51 / Formula weight: 430.428 / Formal charge: 0
Others

3g9l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G9L
History
Create componentFeb 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C3C(=N\O)/c2c(\C=C\c1ccccc1)cccc2N3Cc5cc(F)cc4c5OCOC4
CACTVS 3.341ON=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(C=Cc5ccccc5)c14
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=Cc2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCOC5)F

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SMILES CANONICAL

CACTVS 3.341O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(\C=C\c5ccccc5)c14
OpenEye OEToolkits 1.5.0c1ccc(cc1)\C=C\c2cccc3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F

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InChI

InChI 1.03InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-

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InChIKey

InChI 1.03DDHASJXGNUWZTM-ZLEWNXFRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
OpenEye OEToolkits 1.5.0(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-hydroxyimino-4-[(E)-2-phenylethenyl]indol-2-one

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PDB entries

Showing all 1 items

PDB-3g9l:
JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-styrylindolin-2-one

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