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- ChemComp-OM4: 1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene -

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Basic information

EntryDatabase: PDB chemical components / ID: OM4
NameName: 1,2-bis(chloranyl)-4-(3-chloranyl-4-methoxy-phenyl)benzene

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Chemical information

Composition
Formula: C13H9Cl3O / Number of atoms: 26 / Formula weight: 287.569 / Formal charge: 0
Others

5gy5
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OM4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GY5
History
Create componentSep 26, 2016
Initial releaseDec 9, 2020
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / 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)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.6COc1ccc(cc1Cl)c2ccc(c(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.6COc1ccc(cc1Cl)c2ccc(c(c2)Cl)Cl

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InChI

InChI 1.03InChI=1S/C13H9Cl3O/c1-17-13-5-3-9(7-12(13)16)8-2-4-10(14)11(15)6-8/h2-7H,1H3

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InChIKey

InChI 1.03HEPYVKVRVSITAU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lfx:
Crystal structure of PCB4scFv(hN56D) in complex with PCB#77

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