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- ChemComp-1OH: 4-(1-methyl-1-phenylethyl)phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 1OH
NameName: 4-(1-methyl-1-phenylethyl)phenol
Synonyms: 2-(4'-Hydroxyphenyl)-2-phenylpropane; 4-alpha-Cumylphenol

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Chemical information

Composition
Formula: C15H16O / Number of atoms: 32 / Formula weight: 212.287 / Formal charge: 0
Others

2zas

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1OH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZAS
History
Create componentOct 11, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Oc1ccc(cc1)C(c2ccccc2)(C)C
CACTVS 3.341CC(C)(c1ccccc1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC(C)(c1ccccc1)c2ccc(cc2)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(c1ccccc1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC(C)(c1ccccc1)c2ccc(cc2)O

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InChI

InChI 1.03InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

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InChIKey

InChI 1.03QBDSZLJBMIMQRS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(1-methyl-1-phenylethyl)phenol
OpenEye OEToolkits 1.5.04-(2-phenylpropan-2-yl)phenol

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PDB entries

Showing all 1 items

PDB-2zas:
Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with 4-alpha-cumylphenol, a bisphenol A derivative

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