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- ChemComp-IPB: 5-METHYL-2-(1-METHYLETHYL)PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: IPB
NameName: 5-methyl-2-(1-methylethyl)phenol

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Chemical information

Composition
Formula: C10H14O / Number of atoms: 25 / Formula weight: 150.218 / Formal charge: 0
Others

1e06

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IPB / Model coordinates PDB-ID: 1E06
History
Create componentMar 13, 2000
Modify descriptorJun 4, 2011
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 10.04Oc1cc(ccc1C(C)C)C
CACTVS 3.341CC(C)c1ccc(C)cc1O
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)O)C(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)c1ccc(C)cc1O
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)O)C(C)C

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InChI

InChI 1.03InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

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InChIKey

InChI 1.03MGSRCZKZVOBKFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-methyl-2-(1-methylethyl)phenol
OpenEye OEToolkits 1.5.05-methyl-2-propan-2-yl-phenol

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PDB entries

Showing all 4 items

PDB-1e06:
Porcine Odorant Binding Protein Complexed with 5-methyl-2-(1-methylethyl)phenol

PDB-7sjf:
Structure of Dehaloperoxidase B in Complex with Thymol

PDB-7t9c:
Crystal structure of dehaloperoxidase B in complex with thymol

PDB-8bxv:
Crystal structure of Odorant Binding Protein 5 from Anopheles gambiae (AgamOBP5) with Thymol

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