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- ChemComp-OMF: 1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene -

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Basic information

EntryDatabase: PDB chemical components / ID: OMF
NameName: 1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene

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Chemical information

Composition
Formula: C13H8Cl4O / Number of atoms: 26 / Formula weight: 322.014 / Formal charge: 0
Others

5gy4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OMF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GY4
History
Create componentSep 26, 2016
Initial releaseDec 9, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.6COc1ccc(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.6COc1ccc(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C13H8Cl4O/c1-18-12-3-2-7(4-9(12)14)8-5-10(15)13(17)11(16)6-8/h2-6H,1H3

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InChIKey

InChI 1.03ZPWFINDBNFLFDF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lfw:
Crystal structure of PCB4scFv(hN56D) in complex with PCB#126

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