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- ChemComp-L1R: 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: L1R
NameName: 4-(2-aminoethoxy)-3,5-dichloro-N-[3-(1-methylethoxy)phenyl]benzamide

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Chemical information

Composition
Formula: C18H20Cl2N2O3 / Number of atoms: 45 / Formula weight: 383.269 / Formal charge: 0
Others

2vip

Type: non-polymer / Three letter code: L1R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VIP
History
Create componentDec 5, 2007
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 10.04Clc1cc(cc(Cl)c1OCCN)C(=O)Nc2cccc(OC(C)C)c2
CACTVS 3.341CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1
OpenEye OEToolkits 1.5.0CC(C)Oc1cccc(c1)NC(=O)c2cc(c(c(c2)Cl)OCCN)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1
OpenEye OEToolkits 1.5.0CC(C)Oc1cccc(c1)NC(=O)c2cc(c(c(c2)Cl)OCCN)Cl

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InChI

InChI 1.03InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)

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InChIKey

InChI 1.03AYKUIRSGEMLIFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2-aminoethoxy)-3,5-dichloro-N-[3-(1-methylethoxy)phenyl]benzamide
OpenEye OEToolkits 1.5.04-(2-aminoethoxy)-3,5-dichloro-N-(3-propan-2-yloxyphenyl)benzamide

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PDB entries

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

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