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- ChemComp-ZXG: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl ... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZXG
NameName: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate

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Chemical information

Composition
Formula: C15H12Br4O5S / Number of atoms: 37 / Formula weight: 623.934 / Formal charge: 0
Others

3pba

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZXG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PBA
History
Create componentNov 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01Brc1cc(cc(Br)c1OS(=O)(=O)O)C(c2cc(Br)c(O)c(Br)c2)(C)C
CACTVS 3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br

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SMILES CANONICAL

CACTVS 3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O[S](O)(=O)=O)c(Br)c2
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)OS(=O)(=O)O)Br

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InChI

InChI 1.03InChI=1S/C15H12Br4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)

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InChIKey

InChI 1.03ZFFYEAWOYUGBMP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenyl hydrogen sulfate
OpenEye OEToolkits 1.7.0[2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenyl] hydrogen sulfate

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PDB entries

Showing all 1 items

PDB-3pba:
Crystal structure of PPARgamma ligand binding domain in complex with monosulfate tetrabromo-bisphenol A (MonoTBBPA)

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