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- ChemComp-NKS: N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NKS
NameName: N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine

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Chemical information

Composition
Formula: C28H25ClN2O6 / Number of atoms: 62 / Formula weight: 520.961 / Formal charge: 0
Others

3kdu

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / Three letter code: NKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KDU
History
Create componentOct 28, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 11.02O=C(Oc1ccc(cc1)C)N(CC(=O)O)Cc4cc(OCc2nc(oc2C)c3ccc(Cl)cc3)ccc4
CACTVS 3.352Cc1ccc(OC(=O)N(CC(O)=O)Cc2cccc(OCc3nc(oc3C)c4ccc(Cl)cc4)c2)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)OC(=O)N(Cc2cccc(c2)OCc3c(oc(n3)c4ccc(cc4)Cl)C)CC(=O)O

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(OC(=O)N(CC(O)=O)Cc2cccc(OCc3nc(oc3C)c4ccc(Cl)cc4)c2)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)OC(=O)N(Cc2cccc(c2)OCc3c(oc(n3)c4ccc(cc4)Cl)C)CC(=O)O

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InChI

InChI 1.03InChI=1S/C28H25ClN2O6/c1-18-6-12-23(13-7-18)37-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)36-27(30-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)

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InChIKey

InChI 1.03HUZRXZVIBUNCKL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
OpenEye OEToolkits 1.6.12-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonyl-amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3kdu:
Crystal structure of peroxisome proliferator-activatedeceptor alpha (PPARalpha) complex with N-3-((2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl)methoxy)benzyl)-N-((4-methylphenoxy)carbonyl)glycine

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