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- ChemComp-PCQ: 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: PCQ
NameName: 3,5,3',5'-tetrachloro-biphenyl-4,4'-diol

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Chemical information

Composition
Formula: C12H6Cl4O2 / Number of atoms: 24 / Formula weight: 323.987 / Formal charge: 0
Others

1g3m

NEW

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PCQ / Model coordinates PDB-ID: 1G3M / Replaces: NEW
History
Create componentNov 3, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Clc1cc(cc(Cl)c1O)c2cc(Cl)c(O)c(Cl)c2
CACTVS 3.341Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1c(Cl)cc(cc1Cl)c2cc(Cl)c(O)c(Cl)c2
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl

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InChI

InChI 1.03InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

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InChIKey

InChI 1.03YCYDXOVJXVALHY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,3',5,5'-tetrachlorobiphenyl-4,4'-diol
OpenEye OEToolkits 1.5.02,6-dichloro-4-(3,5-dichloro-4-hydroxy-phenyl)phenol

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PDB entries

Showing all 3 items

PDB-1g3m:
CRYSTAL STRUCTURE OF HUMAN ESTROGEN SULFOTRANSFERASE IN COMPLEX WITH IN-ACTIVE COFACTOR PAP AND 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL

PDB-2g5u:
Human Transthyretin (TTR) Complexed with Hydroxylated polychlorinated Biphenyl-4,4'-dihydroxy-3,3',5,5'-tetrachlorobiphenyl

PDB-4mas:
High Resolution Structure of Wild Type Human Transthyretin in Complex with 3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'diol

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