data_GFK
# 
_chem_comp.id                                    GFK 
_chem_comp.name                                  "4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 F3 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-17 
_chem_comp.pdbx_modified_date                    2018-12-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        440.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GFK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6HO0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
GFK C4  C1  C 0 1 Y N N -2.634  -28.151 1.909 -6.566  -1.138 1.210  C4  GFK 1  
GFK C14 C2  C 0 1 N N N -11.321 -27.339 1.963 3.174   -2.249 -0.848 C14 GFK 2  
GFK C5  C3  C 0 1 Y N N -3.380  -27.872 3.034 -5.614  -0.387 0.483  C5  GFK 3  
GFK C6  C4  C 0 1 Y N N -5.169  -27.447 4.329 -3.606  0.263  -0.307 C6  GFK 4  
GFK C11 C5  C 0 1 N N N -10.033 -27.414 4.037 1.207   -0.994 0.045  C11 GFK 5  
GFK C7  C6  C 0 1 Y N N -2.682  -27.807 4.237 -6.068  0.679  -0.304 C7  GFK 6  
GFK C8  C7  C 0 1 Y N N -1.293  -27.971 4.378 -7.426  0.984  -0.362 C8  GFK 7  
GFK C9  C8  C 0 1 Y N N -6.577  -27.258 4.800 -2.136  0.222  -0.475 C9  GFK 8  
GFK C10 C9  C 0 1 Y N N -8.751  -27.253 4.657 -0.092  -0.321 -0.317 C10 GFK 9  
GFK C12 C10 C 0 1 N N N -10.631 -28.711 4.469 2.137   0.019  0.717  C12 GFK 10 
GFK C13 C11 C 0 1 N N N -12.107 -28.625 4.088 3.442   -0.678 1.115  C13 GFK 11 
GFK N1  N1  N 0 1 Y N N -4.757  -27.682 3.073 -4.287  -0.547 0.429  N1  GFK 12 
GFK N2  N2  N 0 1 Y N N -7.122  -26.903 5.956 -1.415  1.027  -1.213 N2  GFK 13 
GFK C3  C12 C 0 1 Y N N -1.264  -28.301 1.986 -7.889  -0.828 1.144  C3  GFK 14 
GFK N3  N3  N 0 1 Y N N -7.615  -27.472 3.994 -1.284  -0.652 0.111  N3  GFK 15 
GFK C1  C13 C 0 1 N N N 1.363   -29.511 2.543 -10.540 -0.288 1.077  C1  GFK 16 
GFK O1  O1  O 0 1 N N N 0.730   -28.387 3.159 -9.659  0.530  0.303  O1  GFK 17 
GFK C2  C14 C 0 1 Y N N -0.606  -28.225 3.195 -8.334  0.233  0.358  C2  GFK 18 
GFK S1  S1  S 0 1 Y N N -3.852  -27.472 5.433 -4.674  1.423  -1.085 S1  GFK 19 
GFK O2  O2  O 0 1 Y N N -8.539  -26.903 5.819 -0.242  0.727  -1.133 O2  GFK 20 
GFK N4  N4  N 0 1 N N N -12.240 -28.203 2.648 4.014   -1.324 -0.075 N4  GFK 21 
GFK C15 C15 C 0 1 N N N -9.921  -27.396 2.545 1.871   -1.535 -1.224 C15 GFK 22 
GFK C16 C16 C 0 1 N N N -13.386 -28.523 1.939 5.285   -1.075 -0.448 C16 GFK 23 
GFK O3  O3  O 0 1 N N N -13.487 -28.051 0.814 5.745   -1.615 -1.431 O3  GFK 24 
GFK C17 C17 C 0 1 N N N -14.491 -29.328 2.470 6.133   -0.124 0.356  C17 GFK 25 
GFK C18 C18 C 0 1 N N N -15.420 -29.584 1.179 7.522   -0.020 -0.277 C18 GFK 26 
GFK C19 C19 C 0 1 N N N -16.650 -30.211 1.713 8.384   0.946  0.539  C19 GFK 27 
GFK F1  F1  F 0 1 N N N -16.844 -29.371 2.697 7.782   2.208  0.555  F1  GFK 28 
GFK F2  F2  F 0 1 N N N -16.454 -31.474 2.153 8.504   0.469  1.849  F2  GFK 29 
GFK F3  F3  F 0 1 N N N -17.662 -30.090 0.888 9.654   1.041  -0.040 F3  GFK 30 
GFK H1  H1  H 0 1 N N N -3.128  -28.254 0.954 -6.241  -1.968 1.820  H1  GFK 31 
GFK H2  H2  H 0 1 N N N -11.690 -26.305 2.034 3.700   -2.549 -1.755 H2  GFK 32 
GFK H3  H3  H 0 1 N N N -11.276 -27.640 0.906 2.948   -3.129 -0.246 H3  GFK 33 
GFK H4  H4  H 0 1 N N N -10.699 -26.596 4.350 1.010   -1.818 0.731  H4  GFK 34 
GFK H5  H5  H 0 1 N N N -0.796  -27.905 5.334 -7.769  1.808  -0.970 H5  GFK 35 
GFK H6  H6  H 0 1 N N N -10.147 -29.550 3.948 2.354   0.830  0.023  H6  GFK 36 
GFK H7  H7  H 0 1 N N N -10.521 -28.842 5.556 1.653   0.421  1.607  H7  GFK 37 
GFK H8  H8  H 0 1 N N N -12.608 -27.887 4.732 4.145   0.059  1.503  H8  GFK 38 
GFK H9  H9  H 0 1 N N N -12.577 -29.610 4.224 3.239   -1.428 1.879  H9  GFK 39 
GFK H10 H10 H 0 1 N N N -0.698  -28.481 1.084 -8.602  -1.413 1.706  H10 GFK 40 
GFK H11 H11 H 0 1 N N N 2.455   -29.418 2.643 -10.458 -1.323 0.747  H11 GFK 41 
GFK H12 H12 H 0 1 N N N 1.028   -30.436 3.035 -10.268 -0.219 2.130  H12 GFK 42 
GFK H13 H13 H 0 1 N N N 1.094   -29.545 1.477 -11.565 0.056  0.943  H13 GFK 43 
GFK H14 H14 H 0 1 N N N -9.411  -28.307 2.199 2.091   -0.709 -1.900 H14 GFK 44 
GFK H15 H15 H 0 1 N N N -9.349  -26.512 2.226 1.199   -2.239 -1.714 H15 GFK 45 
GFK H16 H16 H 0 1 N N N -15.041 -28.778 3.248 5.665   0.860  0.369  H16 GFK 46 
GFK H17 H17 H 0 1 N N N -14.122 -30.278 2.884 6.227   -0.495 1.377  H17 GFK 47 
GFK H18 H18 H 0 1 N N N -14.919 -30.258 0.469 7.991   -1.003 -0.290 H18 GFK 48 
GFK H19 H19 H 0 1 N N N -15.656 -28.634 0.678 7.429   0.351  -1.298 H19 GFK 49 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
GFK O3  C16 DOUB N N 1  
GFK F3  C19 SING N N 2  
GFK C18 C19 SING N N 3  
GFK C18 C17 SING N N 4  
GFK C19 F2  SING N N 5  
GFK C19 F1  SING N N 6  
GFK C4  C3  DOUB Y N 7  
GFK C4  C5  SING Y N 8  
GFK C16 C17 SING N N 9  
GFK C16 N4  SING N N 10 
GFK C14 C15 SING N N 11 
GFK C14 N4  SING N N 12 
GFK C3  C2  SING Y N 13 
GFK C1  O1  SING N N 14 
GFK C15 C11 SING N N 15 
GFK N4  C13 SING N N 16 
GFK C5  N1  SING Y N 17 
GFK C5  C7  DOUB Y N 18 
GFK N1  C6  DOUB Y N 19 
GFK O1  C2  SING N N 20 
GFK C2  C8  DOUB Y N 21 
GFK N3  C10 DOUB Y N 22 
GFK N3  C9  SING Y N 23 
GFK C11 C12 SING N N 24 
GFK C11 C10 SING N N 25 
GFK C13 C12 SING N N 26 
GFK C7  C8  SING Y N 27 
GFK C7  S1  SING Y N 28 
GFK C6  C9  SING N N 29 
GFK C6  S1  SING Y N 30 
GFK C10 O2  SING Y N 31 
GFK C9  N2  DOUB Y N 32 
GFK O2  N2  SING Y N 33 
GFK C4  H1  SING N N 34 
GFK C14 H2  SING N N 35 
GFK C14 H3  SING N N 36 
GFK C11 H4  SING N N 37 
GFK C8  H5  SING N N 38 
GFK C12 H6  SING N N 39 
GFK C12 H7  SING N N 40 
GFK C13 H8  SING N N 41 
GFK C13 H9  SING N N 42 
GFK C3  H10 SING N N 43 
GFK C1  H11 SING N N 44 
GFK C1  H12 SING N N 45 
GFK C1  H13 SING N N 46 
GFK C15 H14 SING N N 47 
GFK C15 H15 SING N N 48 
GFK C17 H16 SING N N 49 
GFK C17 H17 SING N N 50 
GFK C18 H18 SING N N 51 
GFK C18 H19 SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
GFK InChI            InChI                1.03  "InChI=1S/C19H19F3N4O3S/c1-28-12-2-3-13-14(10-12)30-18(23-13)16-24-17(29-25-16)11-5-8-26(9-6-11)15(27)4-7-19(20,21)22/h2-3,10-11H,4-9H2,1H3" 
GFK InChIKey         InChI                1.03  MDFQKZXRTVTODM-UHFFFAOYSA-N                                                                                                                  
GFK SMILES_CANONICAL CACTVS               3.385 "COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F"                                                                                        
GFK SMILES           CACTVS               3.385 "COc1ccc2nc(sc2c1)c3noc(n3)C4CCN(CC4)C(=O)CCC(F)(F)F"                                                                                        
GFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)sc(n2)c3nc(on3)C4CCN(CC4)C(=O)CCC(F)(F)F"                                                                                      
GFK SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)sc(n2)c3nc(on3)C4CCN(CC4)C(=O)CCC(F)(F)F"                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
GFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,4,4-tris(fluoranyl)-1-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GFK "Create component" 2018-09-17 EBI  
GFK "Initial release"  2018-12-26 RCSB 
# 
