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- ChemComp-TCD: 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: TCD
NameName: 3,5-dichloro-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}pyridine

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Chemical information

Composition
Formula: C16H8Cl4N2O2 / Number of atoms: 32 / Formula weight: 402.059 / Formal charge: 0
Others

1xls

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TCD / Model coordinates PDB-ID: 1XLS
History
Create componentOct 27, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / GtoPharmacology / HMDB / 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 10.04Clc3cc(Cl)cnc3Oc2ccc(Oc1ncc(Cl)cc1Cl)cc2
CACTVS 3.341Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H

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InChIKey

InChI 1.03BAFKRPOFIYPKBQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2'-[benzene-1,4-diylbis(oxy)]bis(3,5-dichloropyridine)
OpenEye OEToolkits 1.5.03,5-dichloro-2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]pyridine

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PDB entries

Showing all 1 items

PDB-1xls:
Crystal structure of the mouse CAR/RXR LBD heterodimer bound to TCPOBOP and 9cRA and a TIF2 peptide containg the third LXXLL motifs

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