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- ChemComp-544: 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENY... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 544
NameName: 2-(1-methyl-3-oxo-3-phenyl-propylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid
Synonyms: GW409544

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Chemical information

Composition
Formula: C31H30N2O5 / Number of atoms: 68 / Formula weight: 510.58 / Formal charge: 0
Others

1k74

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 544 / Ideal coordinates details: OpenEye OEToolkits / Model coordinates PDB-ID: 1K74
History
Create componentOct 25, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(N/C(=C\C(=O)c1ccccc1)C)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4
CACTVS 3.341CC(N[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=CC(=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(=O)O)NC(=CC(=O)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.341CC(/N[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=C/C(=O)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)N/C(=C\C(=O)c4ccccc4)/C

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InChI

InChI 1.03InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1

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InChIKey

InChI 1.03GGUVRMBIEPYOKL-WMVCGJOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1Z)-1-methyl-3-oxo-3-phenylprop-1-en-1-yl]-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine
OpenEye OEToolkits 1.5.0(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenyl-but-2-en-2-yl]amino]propanoic acid

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PDB entries

Showing all 2 items

PDB-1k74:
The 2.3 Angstrom resolution crystal structure of the heterodimer of the human PPARgamma and RXRalpha ligand binding domains respectively bound with GW409544 and 9-cis retinoic acid and co-activator peptides.

PDB-1k7l:
The 2.5 Angstrom resolution crystal structure of the human PPARalpha ligand binding domain bound with GW409544 and a co-activator peptide.

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