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- ChemComp-DRF: (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANO... -

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Basic information

EntryDatabase: PDB chemical components / ID: DRF
NameName: (2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid
Synonyms: RAGAGLITAZAR

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Chemical information

Composition
Formula: C25H25NO5 / Number of atoms: 56 / Formula weight: 419.47 / Formal charge: 0
Others

1nyx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DRF / Model coordinates PDB-ID: 1NYX
History
Create componentFeb 25, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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)C(OCC)Cc4ccc(OCCN1c3c(Oc2c1cccc2)cccc3)cc4
CACTVS 3.341CCO[CH](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc24)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2cccc4)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

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InChIKey

InChI 1.03WMUIIGVAWPWQAW-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-1nyx:
Ligand binding domain of the human peroxisome proliferator activated receptor gamma in complex with an agonist

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