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- ChemComp-RTE: 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: RTE
NameName: 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid
Synonyms: 4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

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Chemical information

Composition
Formula: C22H16ClFN2O4 / Number of atoms: 46 / Formula weight: 426.825 / Formal charge: 0
Others

5z5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RTE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Z5S
History
Create componentJan 30, 2018
Modify formulaFeb 13, 2018
Initial releaseOct 17, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c1(c(F)cc(cc1)Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl
CACTVS 3.385Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13
OpenEye OEToolkits 2.0.6Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl)c(F)c4)cc13
OpenEye OEToolkits 2.0.6Cn1c2cc(ccc2nc1COc3cccc(c3)C(=O)O)Oc4ccc(c(c4)F)Cl

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InChI

InChI 1.03InChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)

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InChIKey

InChI 1.03QCDBYUFGXWPSLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid
OpenEye OEToolkits 2.0.63-[[6-(4-chloranyl-3-fluoranyl-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

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PDB entries

Showing all 1 items

PDB-5z5s:
Crystal structure of the PPARgamma-LBD complexed with compound 13ab

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