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- ChemComp-44C: 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-BIPHENYL-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 44C
NameName: 4'-(4-{4-[(2-carboxyphenyl)amino]phenoxy}butoxy)-1,1'-biphenyl-4-carboxylic acid

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Chemical information

Composition
Formula: C30H27NO6 / Number of atoms: 64 / Formula weight: 497.538 / Formal charge: 0
Others

2fbr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44C / Model coordinates PDB-ID: 2FBR
History
Create componentDec 19, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)c1ccc(cc1)c4ccc(OCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4
CACTVS 3.341OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H27NO6/c32-29(33)23-9-7-21(8-10-23)22-11-15-25(16-12-22)36-19-3-4-20-37-26-17-13-24(14-18-26)31-28-6-2-1-5-27(28)30(34)35/h1-2,5-18,31H,3-4,19-20H2,(H,32,33)(H,34,35)

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InChIKey

InChI 1.03PBSDQYSNDJNJGR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044'-(4-{4-[(2-carboxyphenyl)amino]phenoxy}butoxy)biphenyl-4-carboxylic acid
OpenEye OEToolkits 1.5.04-[4-[4-[4-[(2-carboxyphenyl)amino]phenoxy]butoxy]phenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-2fbr:
Human transthyretin (TTR) complexed with bivalant amyloid inhibitor (4 carbon linker)

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