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- ChemComp-I7E: tert-butylbenzene -

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Basic information

EntryDatabase: PDB chemical components / ID: I7E
NameName: tert-butylbenzene

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Chemical information

Composition
Formula: C10H14 / Number of atoms: 24 / Formula weight: 134.218 / Formal charge: 0
Others

7tm2

Type: non-polymer / PDB classification: HETAIN / Three letter code: I7E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TM2
History
Create componentJan 20, 2022
Initial releaseApr 20, 2022
External linksUniChem / ChemSpider / 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 12.01CC(C)(C)c1ccccc1
CACTVS 3.385CC(C)(C)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccccc1

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccccc1

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InChI

InChI 1.03InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

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InChIKey

InChI 1.03YTZKOQUCBOVLHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butylbenzene
OpenEye OEToolkits 2.0.7~{tert}-butylbenzene

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PDB entries

Showing all 1 items

PDB-7tm2:
Porous framework formed by assembly of a bipyridyl-conjugated helical peptide

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