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- ChemComp-M3D: 7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,... -

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Basic information

EntryDatabase: PDB chemical components / ID: M3D
NameName: 7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide

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Chemical information

Composition
Formula: C28H25N3O4 / Number of atoms: 60 / Formula weight: 467.516 / Formal charge: 0
Others

6ob0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OB0
History
Create componentMar 20, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C2=C(C(=O)NCCN1CCOCC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5
CACTVS 3.385Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5

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InChI

InChI 1.03InChI=1S/C28H25N3O4/c29-18-22-15-19(6-8-25(22)32)20-5-7-23-24(28(33)30-9-10-31-11-13-34-14-12-31)16-21-3-1-2-4-26(21)35-27(23)17-20/h1-8,15-17,32H,9-14H2,(H,30,33)

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InChIKey

InChI 1.03WKDYAACRENBHRU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
OpenEye OEToolkits 2.0.72-(3-cyano-4-oxidanyl-phenyl)-~{N}-(2-morpholin-4-ylethyl)benzo[b][1]benzoxepine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6ob0:
Compound 2 bound structure of WT Lipoprotein Lipase in Complex with GPIHBP1 Mutant N78D N82D produced in HEK293-F cells

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