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- ChemComp-MMB: (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOXY]BENZYL}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MMB
NameName: (2R,3E)-2-{4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}-3-(propoxyimino)butanoic acid
Synonyms: (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZYL)-3-(PROPOXYIMINO)BUTANOIC ACID

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Chemical information

Composition
Formula: C25H28N2O5 / Number of atoms: 60 / Formula weight: 436.5 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MMB
History
Create componentOct 31, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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(C(=N\OCCC)\C)Cc3ccc(OCc1nc(oc1C)c2ccccc2)cc3
CACTVS 3.341CCCON=C(C)[CH](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCCON=C(C)C(Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCO/N=C(C)/[C@@H](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCCO/N=C(\C)/[C@@H](Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)/b27-17+/t22-/m1/s1

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InChIKey

InChI 1.03YAWURVGPVQWWHE-UJUJBVAOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3E)-2-{4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}-3-(propoxyimino)butanoic acid
OpenEye OEToolkits 1.5.0(2R,3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyimino-butanoic acid

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PDB entries

Showing all 1 items

PDB-2npa:
the crystal structure of the human PPARaplpha ligand binding domain in complex with a a-hydroxyimino phenylpropanoic acid

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