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- ChemComp-JZD: 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imin... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZD
NameName: 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid

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Chemical information

Composition
Formula: C37H38Cl4N2O6 / Number of atoms: 87 / Formula weight: 748.519 / Formal charge: 0
Others

3ipb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IPB
History
Create componentAug 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)c3OCCCCCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O
CACTVS 3.352OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C37H38Cl4N2O6/c38-28-20-24(42-32-16-10-8-14-26(32)36(44)45)21-29(39)34(28)48-18-12-6-4-2-1-3-5-7-13-19-49-35-30(40)22-25(23-31(35)41)43-33-17-11-9-15-27(33)37(46)47/h8-11,14-17,20-23,42-43H,1-7,12-13,18-19H2,(H,44,45)(H,46,47)

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InChIKey

InChI 1.03GZMGFINVSIBSLS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
OpenEye OEToolkits 1.6.12-[[4-[11-[4-[(2-carboxyphenyl)amino]-2,6-dichloro-phenoxy]undecoxy]-3,5-dichloro-phenyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3ipb:
Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (11 carbon linker).

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