Chemical Components in the PDB

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YN9 : Summary

Code

YN9

One-letter code

X

Molecule name

3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
OpenEye OEToolkits 2.0.7 3-[4-[[5-fluoranyl-2-(4-methylphenyl)phenyl]methoxy]phenyl]propanoic acid

Formula

C23 H21 F O3

Formal charge

0

Molecular weight

364.409 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

LPGBXHWIQNZEJB-UHFFFAOYSA-N
YN9

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-13

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned