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- ChemComp-ET1: 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: ET1
NameName: 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid

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Chemical information

Composition
Formula: C19H19NO6S / Number of atoms: 46 / Formula weight: 389.422 / Formal charge: 0
Others

3et1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ET1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ET1
History
Create componentOct 8, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=S(=O)(c1ccc(OC)cc1)n3c2ccc(OC)cc2c(c3)CCC(=O)O
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

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InChIKey

InChI 1.03YMPALHOKRBVHOJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid
OpenEye OEToolkits 1.5.03-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoic acid

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PDB entries

Showing all 3 items

PDB-3et1:
Structure of PPARalpha with 3-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid

PDB-3et2:
Structure of PPARdelta with 3-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid

PDB-3et3:
Structure of PPARgamma with 3-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid

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