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- ChemComp-XDI: 4,4'-propane-2,2-diylbis(2,6-dibromophenol) -

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Basic information

EntryDatabase: PDB chemical components / ID: XDI
NameName: 4,4'-propane-2,2-diylbis(2,6-dibromophenol)

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Chemical information

Composition
Formula: C15H12Br4O2 / Number of atoms: 33 / Formula weight: 543.871 / Formal charge: 0
Others

3osw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XDI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OSW
History
Create componentSep 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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

ACDLabs 12.01Brc1cc(cc(Br)c1O)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)c(Br)c2
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br

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SMILES CANONICAL

CACTVS 3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br

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InChI

InChI 1.03InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

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InChIKey

InChI 1.03VEORPZCZECFIRK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-propane-2,2-diylbis(2,6-dibromophenol)
OpenEye OEToolkits 1.7.02,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenol

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PDB entries

Showing all 4 items

PDB-3osw:
Crystal structure of PPARgamma ligand binding domain in complex with tetrabromo-bisphenol A (TBBPA)

PDB-4jvm:
Crystal structure of human estrogen sulfotransferase (SULT1E1) in complex with inactive cofactor PAP and brominated flame retardant TBBPA (tetrabromobisphenol A)

PDB-5hjg:
Crystal Structure of Human Transthyretin in Complex with Tetrabromobisphenol A (TBBPA)

PDB-6gno:
Crystal Structure Of Sea Bream Transthyretin in complex with Tetrabromobisphenol A (TBBPA)

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