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- ChemComp-6CA: 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPHENYL-4-CAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6CA
NameName: 4'-{6-[4-(2-carboxyphenylamino)-phenoxy]-hexyloxy}-biphenyl-4-carboxylic acid

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Chemical information

Composition
Formula: C32H31NO6 / Number of atoms: 70 / Formula weight: 525.592 / Formal charge: 0
Others

2flm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6CA / Model coordinates PDB-ID: 2FLM
History
Create componentJan 25, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(OCCCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4
CACTVS 3.341OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C32H31NO6/c34-31(35)25-11-9-23(10-12-25)24-13-17-27(18-14-24)38-21-5-1-2-6-22-39-28-19-15-26(16-20-28)33-30-8-4-3-7-29(30)32(36)37/h3-4,7-20,33H,1-2,5-6,21-22H2,(H,34,35)(H,36,37)

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InChIKey

InChI 1.03OREPXZDJHRAREJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044'-[(6-{4-[(2-carboxyphenyl)amino]phenoxy}hexyl)oxy]biphenyl-4-carboxylic acid
OpenEye OEToolkits 1.5.02-[[4-[6-[4-(4-carboxyphenyl)phenoxy]hexoxy]phenyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-2flm:
Human transthyretin (TTR) complexed with bivalant amyloid inhibitor (6 carbon linker)

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