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- ChemComp-JZE: 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZE
NameName: 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid

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Chemical information

Composition
Formula: C33H30Cl4N2O6 / Number of atoms: 75 / Formula weight: 692.413 / Formal charge: 0
Others

3ipe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IPE
History
Create componentAug 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 11.02Clc3cc(cc(Cl)c3OCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O
CACTVS 3.352OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C33H30Cl4N2O6/c34-24-16-20(38-28-12-6-4-10-22(28)32(40)41)17-25(35)30(24)44-14-8-2-1-3-9-15-45-31-26(36)18-21(19-27(31)37)39-29-13-7-5-11-23(29)33(42)43/h4-7,10-13,16-19,38-39H,1-3,8-9,14-15H2,(H,40,41)(H,42,43)

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InChIKey

InChI 1.03PVJQFPTYHVNSAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
OpenEye OEToolkits 1.6.12-[[4-[7-[4-[(2-carboxyphenyl)amino]-2,6-dichloro-phenoxy]heptoxy]-3,5-dichloro-phenyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3ipe:
Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (7 carbon linker).

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