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- ChemComp-B72: {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: B72
NameName: {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid

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Chemical information

Composition
Formula: C20H24O4 / Number of atoms: 48 / Formula weight: 328.402 / Formal charge: 0
Others

3hzf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B72 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HZF
History
Create componentJun 25, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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 3.352CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
OpenEye OEToolkits 1.6.1Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.352CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O
OpenEye OEToolkits 1.6.1Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

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InChIKey

InChI 1.03QNAZTOHXCZPOSA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-[4-[(4-hydroxy-3-propan-2-yl-phenyl)methyl]-3,5-dimethyl-phenoxy]ethanoic acid

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PDB entries

Showing all 5 items

PDB-3hzf:
Structure of TR-alfa bound to selective thyromimetic GC-1 in C2 space group

PDB-3ilz:
Structure of TR-alfa bound to selective thyromimetic GC-1 in P212121 space group

PDB-3imy:
Structure of TR-beta bound to selective thyromimetic GC-1

PDB-3nee:
Wild type human transthyretin (TTR) complexed with GC-1 (TTRwt:GC-1)

PDB-3nes:
V30M mutant human transthyretin (TTR) complexed with GC-1 (V30M:GC-1)

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