Chemical Components in the PDB

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MUO : Summary

Code

MUO

One-letter code

X

Molecule name

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

Synonyms

elafibranor

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid

Formula

C22 H24 O4 S

Formal charge

0

Molecular weight

384.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1ccc(cc1)C(=O)C=Cc2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1OC(C)(C)C(=O)O)C)C=CC(=O)c2ccc(cc2)SC
Canonical SMILES CACTVS 3.385 CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1OC(C)(C)C(=O)O)C)/C=C/C(=O)c2ccc(cc2)SC

IUPAC InChI

InChI=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+

IUPAC InChI key

AFLFKFHDSCQHOL-IZZDOVSWSA-N
MUO

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2023-08-04

Status

Released

Obsoleted

Not Assigned