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- ChemComp-TN2: 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: TN2
NameName: 5-chloro-2-(2-chloro-4-nitrophenoxy)phenol

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Chemical information

Composition
Formula: C12H7Cl2NO4 / Number of atoms: 26 / Formula weight: 300.094 / Formal charge: 0
Others

1zsn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TN2 / Model coordinates PDB-ID: 1ZSN
History
Create componentJun 9, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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+]([O-])=O
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(cc2Cl)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])Cl)Oc2ccc(cc2O)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(cc2Cl)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])Cl)Oc2ccc(cc2O)Cl

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InChI

InChI 1.03InChI=1S/C12H7Cl2NO4/c13-7-1-3-12(10(16)5-7)19-11-4-2-8(15(17)18)6-9(11)14/h1-6,16H

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InChIKey

InChI 1.03DEDBMNCDHFNYKX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-2-(2-chloro-4-nitrophenoxy)phenol
OpenEye OEToolkits 1.5.05-chloro-2-(2-chloro-4-nitro-phenoxy)phenol

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PDB entries

Showing all 1 items

PDB-1zsn:
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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