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- ChemComp-Q5X: 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5X
NameName: 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C25H21ClF2N2O4 / Number of atoms: 55 / Formula weight: 486.895 / Formal charge: 0
Others

8b92

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q5X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B92
History
Create componentOct 14, 2022
Initial releaseDec 28, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F
OpenEye OEToolkits 3.1.0.0COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F
OpenEye OEToolkits 3.1.0.0COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4

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InChI

InChI 1.06InChI=1S/C25H21ClF2N2O4/c1-33-23-5-3-2-4-15(23)11-29-24(31)18-9-17(19(26)10-20(18)27)25(32)30-22-7-6-14(8-21(22)28)16-12-34-13-16/h2-10,16H,11-13H2,1H3,(H,29,31)(H,30,32)

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InChIKey

InChI 1.06IPAHVQOPXIBVGE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8b92:
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2)

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