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- ChemComp-EYK: 2-tert-butylbenzene-1,4-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: EYK
NameName: 2-tert-butylbenzene-1,4-diol

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Chemical information

Composition
Formula: C10H14O2 / Number of atoms: 26 / Formula weight: 166.217 / Formal charge: 0
Others

3eyk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EYK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EYK
History
Create componentOct 30, 2008
Modify aromatic flagJun 4, 2011
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 10.04Oc1ccc(O)cc1C(C)(C)C
CACTVS 3.341CC(C)(C)c1cc(O)ccc1O
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1cc(O)ccc1O
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1O)O

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InChI

InChI 1.03InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

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InChIKey

InChI 1.03BGNXCDMCOKJUMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-tert-butylbenzene-1,4-diol
OpenEye OEToolkits 1.5.02-tert-butylbenzene-1,4-diol

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PDB entries

Showing all 3 items

PDB-3eyk:
Structure of Influenza Haemagglutinin in complex with an inhibitor of membrane fusion

PDB-3eym:
Structure of Influenza Haemagglutinin in complex with an inhibitor of membrane fusion

PDB-7gab:
PanDDA analysis group deposition -- Crystal Structure of MAP1LC3B in complex with Z1255402624

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