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- ChemComp-Q5O: ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q5O
NameName: ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide

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Chemical information

Composition
Formula: C23H17ClF4N2O3 / Number of atoms: 50 / Formula weight: 480.839 / Formal charge: 0
Others

8b94

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B94
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 3.385Cc1cc(OC(F)F)ccc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3ccc(cc3)F)OC(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(OC(F)F)ccc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3ccc(cc3)F)OC(F)F

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InChI

InChI 1.06InChI=1S/C23H17ClF4N2O3/c1-12-8-15(33-23(27)28)6-7-20(12)30-22(32)16-9-17(19(26)10-18(16)24)21(31)29-11-13-2-4-14(25)5-3-13/h2-10,23H,11H2,1H3,(H,29,31)(H,30,32)

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InChIKey

InChI 1.06NFAGOVIQVGGRKR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8b94:
Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist

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