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- ChemComp-DCN: DICLOSAN -

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Basic information

EntryDatabase: PDB chemical components / ID: DCN
NameName: diclosan

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Chemical information

Composition
Formula: C12H8Cl2O2 / Number of atoms: 24 / Formula weight: 255.097 / Formal charge: 0
Others

1jw7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DCN / Model coordinates PDB-ID: 1JW7
History
Create componentSep 13, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / Nikkaji / 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 10.04Clc2cc(O)c(Oc1ccc(Cl)cc1)cc2
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2ccc(cc2O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2ccc(cc2O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H

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InChIKey

InChI 1.03BYNQFCJOHGOKSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-2-(4-chlorophenoxy)phenol
OpenEye OEToolkits 1.5.05-chloro-2-(4-chlorophenoxy)phenol

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PDB entries

Showing all 1 items

PDB-2pd4:
Crystal Structure of the Helicobacter pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan

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