Fluorine in PDB 6o3z: Crystal Structure of Rorgt with 3-Cyano-N-(3-{[(3S)-4- (Cyclopentanecarbonyl)-3-Methylpiperazin-1-Yl]Methyl}-5-Fluoro-2- Methylphenyl)Benzamide (Compound 1)

The structure of Crystal Structure of Rorgt with 3-Cyano-N-(3-{[(3S)-4- (Cyclopentanecarbonyl)-3-Methylpiperazin-1-Yl]Methyl}-5-Fluoro-2- Methylphenyl)Benzamide (Compound 1), PDB code: 6o3z was solved by X.Min, Z.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 2.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.136, 61.136, 155.790, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of Rorgt with 3-Cyano-N-(3-{[(3S)-4- (Cyclopentanecarbonyl)-3-Methylpiperazin-1-Yl]Methyl}-5-Fluoro-2- Methylphenyl)Benzamide (Compound 1) (pdb code 6o3z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Rorgt with 3-Cyano-N-(3-{[(3S)-4- (Cyclopentanecarbonyl)-3-Methylpiperazin-1-Yl]Methyl}-5-Fluoro-2- Methylphenyl)Benzamide (Compound 1), PDB code: 6o3z:

Fluorine binding site 1 out of 1 in the Crystal Structure of Rorgt with 3-Cyano-N-(3-{[(3S)-4- (Cyclopentanecarbonyl)-3-Methylpiperazin-1-Yl]Methyl}-5-Fluoro-2- Methylphenyl)Benzamide (Compound 1)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rorgt with 3-Cyano-N-(3-{[(3S)-4- (Cyclopentanecarbonyl)-3-Methylpiperazin-1-Yl]Methyl}-5-Fluoro-2- Methylphenyl)Benzamide (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:19.0 occ:1.00 F22 A:LKY601 0.0 19.0 1.0 C21 A:LKY601 1.4 26.7 1.0 C20 A:LKY601 2.4 18.4 1.0 C23 A:LKY601 2.4 23.1 1.0 OG A:SER404 3.4 40.8 1.0 O A:MET365 3.5 18.4 1.0 CB A:MET365 3.5 16.0 1.0 CG1 A:VAL376 3.6 11.8 1.0 C3 A:LKY601 3.6 21.9 1.0 C24 A:LKY601 3.6 23.8 1.0 CB A:SER404 3.8 22.3 1.0 C A:MET365 4.0 17.2 1.0 C1 A:LKY601 4.1 25.9 1.0 SD A:MET365 4.1 27.0 1.0 CB A:TYR369 4.2 14.7 1.0 CG A:MET365 4.2 18.8 1.0 CA A:MET365 4.3 16.4 1.0 CB A:VAL376 4.3 16.0 1.0 CD1 A:TYR369 4.4 21.8 1.0 CG2 A:ILE400 4.6 16.1 1.0 O27 A:LKY601 4.6 21.6 1.0 CG A:TYR369 4.7 20.6 1.0 N25 A:LKY601 4.8 18.8 1.0 N A:CYS366 4.8 19.8 1.0 C4 A:LKY601 4.8 26.6 1.0 CA A:TYR369 4.9 17.7 1.0 O A:ILE400 5.0 20.1 1.0 N A:TYR369 5.0 18.1 1.0

X.Min, Z.Wang. Discovery of [1,2,4]Triazolo[1,5-A]Pyridine Derivatives As Potent and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor Gt (Rorgt) Inverse Agonists To Be Published.