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- ChemComp-B1O: 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: B1O
NameName: 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

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Chemical information

Composition
Formula: C23H20FN3O4 / Number of atoms: 51 / Formula weight: 421.421 / Formal charge: 0
Others

6izn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B1O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IZN
History
Create componentDec 28, 2018
Initial releaseMar 27, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
OpenEye OEToolkits 2.0.6Cc1ccc(c(n1)C)Oc2ccc3c(c2F)n(c(n3)COc4cccc(c4)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
OpenEye OEToolkits 2.0.6Cc1ccc(c(n1)C)Oc2ccc3c(c2F)n(c(n3)COc4cccc(c4)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C23H20FN3O4/c1-13-7-9-18(14(2)25-13)31-19-10-8-17-22(21(19)24)27(3)20(26-17)12-30-16-6-4-5-15(11-16)23(28)29/h4-11H,12H2,1-3H3,(H,28,29)

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InChIKey

InChI 1.03GHTWTHJHQYRTGW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6izn:
Crystal structure of the PPARgamma-LBD complexed with compound 3g

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