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- ChemComp-3IM: 2,6-ditert-butyl-4-methyl-phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IM
NameName: 2,6-ditert-butyl-4-methyl-phenol / Synonyms: 2,6-di-tert-butyl-p-cresol

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Chemical information

Composition
Formula: C15H24O / Number of atoms: 40 / Formula weight: 220.35 / Formal charge: 0
Others

7fbm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3IM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FBM
History
Create componentJul 18, 2021
Initial releaseJul 13, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / 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

CACTVS 3.385Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

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InChIKey

InChI 1.03NLZUEZXRPGMBCV-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7fbm:
X-ray structure of high-strength hydrogel-grown FABP3 crystal soaked in 50% DMSO solution containing dibutylhydroxytoluene (BHT)

PDB-7fbn:
X-ray structure of high-strength hydrogel-grown FABP3 crystal soaked in 50% DMF solution containing dibutylhydroxytoluene (BHT)

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