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- ChemComp-IP0: 2-(1-methylethyl)phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: IP0
NameName: 2-(1-methylethyl)phenol

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Chemical information

Composition
Formula: C9H12O / Number of atoms: 22 / Formula weight: 136.191 / Formal charge: 0
Others

3f36

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IP0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F36
History
Create componentOct 31, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / NMRShiftDB / 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 10.04Oc1ccccc1C(C)C
CACTVS 3.341CC(C)c1ccccc1O
OpenEye OEToolkits 1.5.0CC(C)c1ccccc1O

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SMILES CANONICAL

CACTVS 3.341CC(C)c1ccccc1O
OpenEye OEToolkits 1.5.0CC(C)c1ccccc1O

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InChI

InChI 1.03InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

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InChIKey

InChI 1.03CRBJBYGJVIBWIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(1-methylethyl)phenol
OpenEye OEToolkits 1.5.02-propan-2-ylphenol

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PDB entries

Showing all 1 items

PDB-3f36:
Apoferritin: complex with 2-isopropylphenol

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