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- ChemComp-81O: 5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: 81O
NameName: 5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C27H26F4N2O4 / Number of atoms: 63 / Formula weight: 518.5 / Formal charge: 0
Others

7vwe

Type: non-polymer / PDB classification: HETAIN / Three letter code: 81O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VWE
History
Create componentNov 12, 2021
Initial releaseFeb 9, 2022
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 3.385CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(c(cnc3C)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(c(cnc3C)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C27H26F4N2O4/c1-4-5-10-37-23-9-6-17(24-15(2)21(26(35)36)14-32-16(24)3)11-18(23)13-33-25(34)20-8-7-19(12-22(20)28)27(29,30)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,33,34)(H,35,36)

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InChIKey

InChI 1.03UNUJRJCEJXKUFP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7vwe:
Human peroxisome proliferator-activated receptor (PPAR) delta ligand binding domain in complex with a synthetic partial agonist JK122

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