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- ChemComp-MUO: 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: MUO
NameName: 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid
Synonyms: elafibranor
Commentmedication, agonist*YM

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Chemical information

Composition
Formula: C22H24O4S / Number of atoms: 51 / Formula weight: 384.489 / Formal charge: 0
Others

8huq

Type: non-polymer / PDB classification: HETAIN / Three letter code: MUO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HUQ
History
Create componentJan 5, 2023
Initial releaseAug 9, 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 3.385CSc1ccc(cc1)C(=O)C=Cc2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)C=CC(=O)c2ccc(cc2)SC

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SMILES CANONICAL

CACTVS 3.385CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)/C=C/C(=O)c2ccc(cc2)SC

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InChI

InChI 1.06InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+

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InChIKey

InChI 1.06AFLFKFHDSCQHOL-IZZDOVSWSA-N

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PDB entries

Showing all 1 items

PDB-8huq:
X-ray structure of human PPAR alpha ligand binding domain-elafibranor-SRC1 coactivator peptide co-crystals obtained by soaking

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