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- ChemComp-L92: (2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]PHENYL}-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L92
NameName: (2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(1H-pyrrol-1-yl)propanoic acid

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Chemical information

Composition
Formula: C26H26N2O3 / Number of atoms: 57 / Formula weight: 414.496 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: L92 / Ideal coordinates details: Corina V3.40
History
Create componentJun 12, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / 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)C(n1cccc1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4
CACTVS 3.341Cc1oc(nc1CCCc2ccc(C[CH](n3cccc3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4cccc4

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SMILES CANONICAL

CACTVS 3.341Cc1oc(nc1CCCc2ccc(C[C@H](n3cccc3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4cccc4

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InChI

InChI 1.03InChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1

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InChIKey

InChI 1.03QPJVYLQOALFBLJ-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(1H-pyrrol-1-yl)propanoic acid
OpenEye OEToolkits 1.5.0(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-yl-propanoic acid

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PDB entries

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PDB-2q8s:
X-ray Crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a PPAR gamma/alpha dual agonist

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