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- ChemComp-EGM: 4-ethylbenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EGM
NameName: 4-ethylbenzoic acid

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Chemical information

Composition
Formula: C9H10O2 / Number of atoms: 21 / Formula weight: 150.174 / Formal charge: 0
Others

4egm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EGM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EGM
History
Create componentApr 9, 2012
Initial releaseFeb 15, 2013
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 12.01O=C(O)c1ccc(cc1)CC
CACTVS 3.370CCc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCc1ccc(cc1)C(O)=O
OpenEye OEToolkits 1.7.6CCc1ccc(cc1)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

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InChIKey

InChI 1.03ZQVKTHRQIXSMGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-ethylbenzoic acid
OpenEye OEToolkits 1.7.64-ethylbenzoic acid

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PDB entries

Showing all 5 items

PDB-4egm:
The X-ray crystal structure of CYP199A4 in complex with 4-ethylbenzoic acid

PDB-6oow:
The crystal structure of 4-ethylbenzoate bound to T252A mutant of CYP199A4

PDB-7r8t:
High-resolution crystal structure of CYP199A4 bound to 4-ethylbenzoic acid

PDB-9dyc:
The crystal structure of F182A CYP199A4 bound to 4-ethylbenzoic acid

PDB-9g9r:
Crystal structure of PbdA bound to p-ethylbenzoate

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