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- ChemComp-LOO: 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: LOO
NameName: 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid

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Chemical information

Composition
Formula: C23H23F3N2O5 / Number of atoms: 56 / Formula weight: 464.434 / Formal charge: 0
Others

8hf8

Type: non-polymer / PDB classification: HETAIN / Three letter code: LOO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HF8
History
Create componentDec 1, 2022
Initial releaseSep 6, 2023
External linksUniChem / ChemSpider / 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 3.385Cc1cc(CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F)cc(C)c1OC(C)(C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F)cc(C)c1OC(C)(C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)CN(C2=O)c3ccc(cc3)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C23H23F3N2O5/c1-13-9-15(10-14(2)19(13)33-22(3,4)20(30)31)11-28-18(29)12-27(21(28)32)17-7-5-16(6-8-17)23(24,25)26/h5-10H,11-12H2,1-4H3,(H,30,31)

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InChIKey

InChI 1.06BIIFAYFKMQRXPQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8hf8:
Human PPAR delta ligand binding domain in complex with a synthetic agonist V1

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