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- ChemComp-WE4: 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: WE4
NameName: 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid

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Chemical information

Composition
Formula: C8H2Br4O4 / Number of atoms: 18 / Formula weight: 481.715 / Formal charge: 0
Others

7kh5

Type: non-polymer / PDB classification: HETAIN / Three letter code: WE4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KH5
History
Create componentOct 20, 2020
Initial releaseApr 28, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / 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 12.01C(O)(c1c(c(c(C(O)=O)c(Br)c1Br)Br)Br)=O
CACTVS 3.385OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br
OpenEye OEToolkits 2.0.7c1(c(c(c(c(c1Br)Br)C(=O)O)Br)Br)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br
OpenEye OEToolkits 2.0.7c1(c(c(c(c(c1Br)Br)C(=O)O)Br)Br)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H2Br4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)

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InChIKey

InChI 1.03PNXPXUDJXYVOFM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid
OpenEye OEToolkits 2.0.72,3,5,6-tetrakis(bromanyl)terephthalic acid

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PDB entries

Showing all 1 items

PDB-7kh5:
Hen Egg White Lysozyme in complex with tetrabromoterephthalic acid

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