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- ChemComp-F46: N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrod... -

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Basic information

EntryDatabase: PDB chemical components / ID: F46
NameName: N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide

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Chemical information

Composition
Formula: C33H30FN3O5 / Number of atoms: 72 / Formula weight: 567.607 / Formal charge: 0
Others

3uvs
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UVS
History
Create componentDec 15, 2011
Initial releaseOct 30, 2013
External linksUniChem / ChemSpider / BindingDB / 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 12.01Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5
CACTVS 3.370Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6

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InChI

InChI 1.03InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)

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InChIKey

InChI 1.03OPUXVIDSMSFXIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
OpenEye OEToolkits 1.7.6N-[2-fluoranyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxidanylidene-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-4l8m:
Human p38 MAP kinase in complex with a Dibenzoxepinone

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