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- ChemComp-B0X: 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: B0X
NameName: 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

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Chemical information

Composition
Formula: C23H21N3O4 / Number of atoms: 51 / Formula weight: 403.431 / Formal charge: 0
Others

6izm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IZM
History
Create componentDec 28, 2018
Initial releaseMar 27, 2019
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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)cc13
OpenEye OEToolkits 2.0.6Cc1ccc(c(n1)C)Oc2ccc3c(c2)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)cc13
OpenEye OEToolkits 2.0.6Cc1ccc(c(n1)C)Oc2ccc3c(c2)n(c(n3)COc4cccc(c4)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C23H21N3O4/c1-14-7-10-21(15(2)24-14)30-18-8-9-19-20(12-18)26(3)22(25-19)13-29-17-6-4-5-16(11-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)

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InChIKey

InChI 1.03SWNQXLUHHMLVFL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6izm:
Crystal structure of the PPARgamma-LBD complexed with compound 1l

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