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- ChemComp-REW: (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: REW
NameName: (2S,3S)-1-(4-methoxyphenyl)-3-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-4-oxoazetidine-2-carboxylic acid
Synonyms: 4-[2-(3-{[(2S,3S)-2-carboxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]methyl}phenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazol-3

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Chemical information

Composition
Formula: C30H28N2O6 / Number of atoms: 66 / Formula weight: 512.553 / Formal charge: 0
Others

2rew

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2REW
History
Create componentOct 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)C2N(c1ccc(OC)cc1)C(=O)C2Cc5cc(OCCc3nc(oc3C)c4ccccc4)ccc5
CACTVS 3.341COc1ccc(cc1)N2[CH]([CH](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)CC4C(N(C4=O)c5ccc(cc5)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)C[C@H]4[C@H](N(C4=O)c5ccc(cc5)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H28N2O6/c1-19-26(31-28(38-19)21-8-4-3-5-9-21)15-16-37-24-10-6-7-20(17-24)18-25-27(30(34)35)32(29(25)33)22-11-13-23(36-2)14-12-22/h3-14,17,25,27H,15-16,18H2,1-2H3,(H,34,35)/t25-,27-/m0/s1

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InChIKey

InChI 1.03DKIUFVFEAUCDLY-BDYUSTAISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S)-1-(4-methoxyphenyl)-3-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-4-oxoazetidine-2-carboxylic acid
OpenEye OEToolkits 1.5.0(2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxo-azetidine-2-carboxylic acid

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Crystal Structure of PPARalpha ligand binding domain with BMS-631707

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