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- ChemComp-YN9: 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: YN9
NameName: 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid

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Chemical information

Composition
Formula: C23H21FO3 / Number of atoms: 48 / Formula weight: 364.409 / Formal charge: 0
Others

8g59

Type: non-polymer / PDB classification: HETAIN / Three letter code: YN9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G59
History
Create componentFeb 13, 2023
Initial releaseMar 8, 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

ACDLabs 12.01Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O
CACTVS 3.385Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)cc3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)cc3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(=O)O)F

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InChI

InChI 1.06InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)

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InChIKey

InChI 1.06LPGBXHWIQNZEJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
OpenEye OEToolkits 2.0.73-[4-[[5-fluoranyl-2-(4-methylphenyl)phenyl]methoxy]phenyl]propanoic acid

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PDB entries

Showing all 6 items

PDB-8g59:
Cryo-EM structure of the TUG891 bound GPR120-Giq complex

PDB-8id8:
Cryo-EM structure of the TUG891 bound GPR120-Gi complex

PDB-8iys:
TUG891-bound FFAR4 in complex with Gq

PDB-8t3o:
Cryo-EM structure of the TUG-891 bound FFA4-Gq complex

PDB-9vsq:
The TUG-891-bound structure of TMEM175

PDB-9vsr:
The DCY1040 and TUG-891-bound structure of TMEM175

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