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- ChemComp-JP1: N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARB... -

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Basic information

EntryDatabase: PDB chemical components / ID: JP1
NameName: N-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]morpholine-4-carboxamide

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Chemical information

Composition
Formula: C17H16Cl2N2O4 / Number of atoms: 41 / Formula weight: 383.226 / Formal charge: 0
Others

1zxl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JP1 / Model coordinates PDB-ID: 1ZXL
History
Create componentJun 15, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CCOCC3
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl

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InChI

InChI 1.03InChI=1S/C17H16Cl2N2O4/c18-11-1-3-16(14(22)9-11)25-15-4-2-12(10-13(15)19)20-17(23)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)

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InChIKey

InChI 1.03SYRBFAPNWNPMEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]morpholine-4-carboxamide
OpenEye OEToolkits 1.5.0N-[3-chloro-4-(4-chloro-2-hydroxy-phenoxy)phenyl]morpholine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-1zxl:
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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