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- ChemComp-ZAA: (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZAA
NameName: (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
Synonyms: 2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID

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Chemical information

Composition
Formula: C29H26N4O4 / Number of atoms: 63 / Formula weight: 494.541 / Formal charge: 0
Others

3bc5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZAA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BC5
History
Create componentDec 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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)Cc1nn(nc1Cc4cc(OCCc2nc(oc2C)c3ccccc3)ccc4)c5ccccc5
CACTVS 3.341Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1oc(nc1CCOc2cccc(Cc3nn(nc3CC(O)=O)c4ccccc4)c2)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O

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InChI

InChI 1.03InChI=1S/C29H26N4O4/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23/h2-14,17H,15-16,18-19H2,1H3,(H,34,35)

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InChIKey

InChI 1.03QIGYDDWEDSMCSH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
OpenEye OEToolkits 1.5.02-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyl-1,2,3-triazol-4-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3bc5:
X-ray crystal structure of human ppar gamma with 2-(5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid

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