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- ChemComp-CTM: (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: CTM
NameName: (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid
Synonyms: 3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid

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Chemical information

Composition
Formula: C22H22ClNO4S / Number of atoms: 51 / Formula weight: 431.932 / Formal charge: 0
Others

3fei

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CTM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FEI
History
Create componentDec 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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)C(OCC)Cc3c(cc(OCc1nc(sc1)c2ccc(Cl)cc2)cc3)C
CACTVS 3.341CCO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H22ClNO4S/c1-3-27-20(22(25)26)11-16-6-9-19(10-14(16)2)28-12-18-13-29-21(24-18)15-4-7-17(23)8-5-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1

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InChIKey

InChI 1.03OTUKSARQRIIQDU-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid
OpenEye OEToolkits 1.5.0(2S)-3-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-2-methyl-phenyl]-2-ethoxy-propanoic acid

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PDB entries

Showing all 2 items

PDB-3fei:
Design and biological evaluation of novel, balanced dual PPARa/g agonists

PDB-3fej:
Design and biological evaluation of novel, balanced dual PPARa/g agonists

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