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- ChemComp-UNT: (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: UNT
NameName: (2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid

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Chemical information

Composition
Formula: C24H24N4O3 / Number of atoms: 55 / Formula weight: 416.472 / Formal charge: 0
Others

3ia6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UNT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IA6
History
Create componentJul 15, 2009
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 11.02O=C(O)C(n1nccn1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4
CACTVS 3.352Cc1oc(nc1CCCc2ccc(C[CH](n3nccn3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.7.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4nccn4

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SMILES CANONICAL

CACTVS 3.352Cc1oc(nc1CCCc2ccc(C[C@H](n3nccn3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.7.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4nccn4

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InChI

InChI 1.03InChI=1S/C24H24N4O3/c1-17-21(27-23(31-17)20-7-3-2-4-8-20)9-5-6-18-10-12-19(13-11-18)16-22(24(29)30)28-25-14-15-26-28/h2-4,7-8,10-15,22H,5-6,9,16H2,1H3,(H,29,30)/t22-/m0/s1

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InChIKey

InChI 1.03MBNINRCJDJMURD-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid
OpenEye OEToolkits 1.6.1(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(1,2,3-triazol-2-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-3ia6:
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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