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- ChemComp-TON: 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL -

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Basic information

EntryDatabase: PDB chemical components / ID: TON
NameName: 2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanol

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Chemical information

Composition
Formula: C18H30O3 / Number of atoms: 51 / Formula weight: 294.429 / Formal charge: 0
Others

1sez

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TON / Model coordinates PDB-ID: 1SEZ
History
Create componentMar 3, 2004
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 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCO
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO

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InChI

InChI 1.03InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3

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InChIKey

InChI 1.03LBCZOTMMGHGTPH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanol
OpenEye OEToolkits 1.5.02-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol

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PDB entries

Showing all 5 items

PDB-1sez:
Crystal Structure of Protoporphyrinogen IX Oxidase

PDB-6dxx:
Human N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100

PDB-6dxz:
Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100

PDB-6dy0:
Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) covalently bound to beta-lactam inhibitor ARN726, in presence of Triton X-100

PDB-6dy1:
Rabbit N-acylethanolamine-hydrolyzing acid amidase (NAAA) with fatty acid (myristate), in presence of Triton X-100

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