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- ChemComp-TN5: 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: TN5
NameName: 2-(4-amino-2-chlorophenoxy)-5-chlorophenol

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Chemical information

Composition
Formula: C12H9Cl2NO2 / Number of atoms: 26 / Formula weight: 270.111 / Formal charge: 0
Others

1zw1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TN5 / Model coordinates PDB-ID: 1ZW1
History
Create componentJun 15, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 10.04Clc2cc(ccc2Oc1ccc(Cl)cc1O)N
CACTVS 3.341Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1N)Cl)Oc2ccc(cc2O)Cl

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SMILES CANONICAL

CACTVS 3.341Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1N)Cl)Oc2ccc(cc2O)Cl

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InChI

InChI 1.03InChI=1S/C12H9Cl2NO2/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(15)6-9(11)14/h1-6,16H,15H2

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InChIKey

InChI 1.03MCYCMAVHVQGDNE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(4-amino-2-chlorophenoxy)-5-chlorophenol
OpenEye OEToolkits 1.5.02-(4-amino-2-chloro-phenoxy)-5-chloro-phenol

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PDB entries

Showing all 1 items

PDB-1zw1:
Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives

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