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MUO

Summary
Name:2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid
Synonyms:elafibranor
Formula:C22 H24 O4 S
Formal charge:0
Formula weight:384.489 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=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+
InChIKeyInChI1.06AFLFKFHDSCQHOL-IZZDOVSWSA-N
SMILES_CANONICALCACTVS3.385CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
SMILESCACTVS3.385CSc1ccc(cc1)C(=O)C=Cc2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)/C=C/C(=O)c2ccc(cc2)SC
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)C=CC(=O)c2ccc(cc2)SC

221371

PDB entries from 2024-06-19

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