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- ChemComp-QZI: 2-methyl-2-(pentachlorophenoxy)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QZI
NameName: 2-methyl-2-(pentachlorophenoxy)propanoic acid

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Chemical information

Composition
Formula: C10H7Cl5O3 / Number of atoms: 25 / Formula weight: 352.426 / Formal charge: 0
Others

7fxb

Type: non-polymer / PDB classification: HETAIN / Three letter code: QZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXB
History
Create componentMay 8, 2023
Initial releaseJun 14, 2023
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 12.01Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
CACTVS 3.385CC(C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl

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InChI

InChI 1.06InChI=1S/C10H7Cl5O3/c1-10(2,9(16)17)18-8-6(14)4(12)3(11)5(13)7(8)15/h1-2H3,(H,16,17)

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InChIKey

InChI 1.06DZRRTVYFYXFKCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-2-(pentachlorophenoxy)propanoic acid
OpenEye OEToolkits 2.0.72-methyl-2-[2,3,4,5,6-pentakis(chloranyl)phenoxy]propanoic acid

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PDB entries

Showing all 1 items

PDB-7fxb:
Crystal Structure of human FABP4 in complex with 2-methyl-2-(2,3,4,5,6-pentachlorophenoxy)propanoic acid, i.e. SMILES C(C(=O)O)(Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)(C)C with IC50=0.087 microM

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