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- ChemComp-HVO: 1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: HVO
NameName: 1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone
Synonyms: 1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one

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Chemical information

Composition
Formula: C18H20O3 / Number of atoms: 41 / Formula weight: 284.35 / Formal charge: 0
Others

7e2e

Type: non-polymer / PDB classification: HETAIN / Three letter code: HVO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E2E
History
Create componentFeb 10, 2021
Modify synonymsFeb 17, 2021
Modify synonymsMar 1, 2021
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1
OpenEye OEToolkits 2.0.7CC(=O)c1ccc(cc1)Oc2ccc(c(c2)C(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1
OpenEye OEToolkits 2.0.7CC(=O)c1ccc(cc1)Oc2ccc(c(c2)C(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3

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InChIKey

InChI 1.03WSVZSZVSZTYTCC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7e2e:
Crystal structure of the Estrogen-Related Receptor alpha (ERRalpha) ligand-binding domain (LBD) in complex with an agonist DS45500853 and a PGC-1alpha peptide

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