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- ChemComp-JO4: 4-phenoxybenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JO4
NameName: 4-phenoxybenzoic acid

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Chemical information

Composition
Formula: C13H10O3 / Number of atoms: 26 / Formula weight: 214.217 / Formal charge: 0
Others

5qfx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JO4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QFX
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01c1ccccc1Oc2ccc(C(=O)O)cc2
CACTVS 3.385OC(=O)c1ccc(Oc2ccccc2)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(Oc2ccccc2)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)

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InChIKey

InChI 1.03RYAQFHLUEMJOMF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-phenoxybenzoic acid
OpenEye OEToolkits 2.0.64-phenoxybenzoic acid

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PDB entries

Showing all 6 items

PDB-5qfx:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000953b

PDB-7r9w:
LC3A in complex with Fragment 1-1

PDB-7tnd:
The crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid

PDB-9zeg:
The 100-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid (dataset 1; increasing temperature series)

PDB-9zeh:
The 150-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid (dataset 2; increasing temperature series)

PDB-9zei:
The 200-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid (dataset 3; increasing temperature series)

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