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- ChemComp-Y1N: 2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y1N
NameName: 2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid

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Chemical information

Composition
Formula: C24H24N2O4 / Number of atoms: 54 / Formula weight: 404.458 / Formal charge: 0
Others

4ci4

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y1N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CI4
History
Create componentDec 5, 2013
Modify descriptorSep 5, 2014
Initial releaseDec 24, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(O)C(Oc1ccc(cc1)CCOc3ccc(/N=N/c2ccccc2)cc3)(C)C
CACTVS 3.385CC(C)(Oc1ccc(CCOc2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)N=Nc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(CCOc2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)/N=N/c3ccccc3

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InChI

InChI 1.03InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-12-8-18(9-13-22)16-17-29-21-14-10-20(11-15-21)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+

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InChIKey

InChI 1.03HCISJKNVUOHNQX-OCEACIFDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methyl-2-[4-(2-{4-[(E)-phenyldiazenyl]phenoxy}ethyl)phenoxy]propanoic acid
OpenEye OEToolkits 1.9.22-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid

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PDB entries

Showing all 2 items

PDB-4ci4:
Structural basis for GL479 a dual Peroxisome Proliferator-Activated Receptor alpha agonist

PDB-4ci5:
Structural basis for GL479 a dual Peroxisome Proliferator-Activated Receptor gamma agonist

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