Chemical Components in the PDB

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1KF : Summary

Code

1KF

One-letter code

X

Molecule name

(3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

Formula

C25 H27 F3 N2 O3

Formal charge

0

Molecular weight

460.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n1Cc2ccccc2OCCCC(C)CC(=O)O)c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@H](CCCOc1ccccc1Cn2c(C)cnc2c3ccc(cc3)C(F)(F)F)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(n1Cc2ccccc2OCCC[C@@H](C)CC(=O)O)c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1

IUPAC InChI key

FMOPHFSPINWSOV-QGZVFWFLSA-N
1KF

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-02

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned