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- ChemComp-D56: 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: D56
NameName: 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

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Chemical information

Composition
Formula: C24H32ClN3O3 / Number of atoms: 63 / Formula weight: 445.982 / Formal charge: 0
Others

2viw

Type: non-polymer / Three letter code: D56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VIW
History
Create componentDec 5, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2OCC)N3CCCCC3
CACTVS 3.341CCOc1c(Cl)cc(cc1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3
OpenEye OEToolkits 1.5.0CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(c3)C)OCCN)C

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SMILES CANONICAL

CACTVS 3.341CCOc1c(Cl)cc(cc1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3
OpenEye OEToolkits 1.5.0CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(c3)C)OCCN)C

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InChI

InChI 1.03InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)

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InChIKey

InChI 1.03CKBBGCJYKCLKHE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
OpenEye OEToolkits 1.5.04-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-yl-phenyl)-3,5-dimethyl-benzamide

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PDB entries

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PDB-2viw:
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

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