data_FWJ
#

_chem_comp.id                                   FWJ
_chem_comp.name                                 "2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H20 F N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-23
_chem_comp.pdbx_modified_date                   2019-04-26
_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                       413.465
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FWJ
_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       6D4W
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
FWJ  C10  C1   C  0  1  N  N  N  120.069   1.781  -6.320   0.527  -0.050  -1.305  C10  FWJ   1  
FWJ  N12  N1   N  0  1  N  N  N  117.784   2.600  -6.208  -0.973   1.371  -0.008  N12  FWJ   2  
FWJ  C13  C2   C  0  1  N  N  N  117.325   1.354  -5.641  -0.107   1.428   1.178  C13  FWJ   3  
FWJ  C20  C3   C  0  1  Y  N  N  114.439   3.449  -4.906  -5.544   0.677  -0.218  C20  FWJ   4  
FWJ  C21  C4   C  0  1  Y  N  N  113.387   3.297  -3.995  -6.862   0.376  -0.385  C21  FWJ   5  
FWJ  C24  C5   C  0  1  Y  N  N  114.696   5.739  -4.233  -5.133  -1.703   0.007  C24  FWJ   6  
FWJ  C26  C6   C  0  1  Y  N  N  116.446   7.244  -5.269  -2.917  -2.516   0.373  C26  FWJ   7  
FWJ  C28  C7   C  0  1  Y  N  N  120.229  -0.730  -2.431   5.638  -1.411   0.502  C28  FWJ   8  
FWJ  F01  F1   F  0  1  N  N  N  118.740  -1.344   0.799   8.996  -0.519  -0.545  F01  FWJ   9  
FWJ  C02  C8   C  0  1  Y  N  N  119.005  -1.462  -0.480   7.701  -0.401  -0.178  C02  FWJ  10  
FWJ  C03  C9   C  0  1  Y  N  N  118.350  -2.451  -1.287   7.112   0.849  -0.109  C03  FWJ  11  
FWJ  C04  C10  C  0  1  Y  N  N  118.653  -2.546  -2.658   5.790   0.969   0.277  C04  FWJ  12  
FWJ  C05  C11  C  0  1  Y  N  N  119.606  -1.673  -3.218   5.052  -0.161   0.576  C05  FWJ  13  
FWJ  C06  C12  C  0  1  N  N  N  119.974  -1.733  -4.695   3.607  -0.030   0.984  C06  FWJ  14  
FWJ  C07  C13  C  0  1  N  N  N  120.500  -0.400  -5.176   2.732  -0.090  -0.242  C07  FWJ  15  
FWJ  O08  O1   O  0  1  N  N  N  121.604  -0.097  -5.029   3.232  -0.226  -1.338  O08  FWJ  16  
FWJ  N09  N2   N  0  1  N  N  N  119.611   0.520  -5.840   1.393   0.007  -0.119  N09  FWJ  17  
FWJ  C11  C14  C  0  1  N  N  N  119.149   2.941  -5.923  -0.353   1.206  -1.330  C11  FWJ  18  
FWJ  C14  C15  C  0  1  N  N  N  118.270   0.208  -6.054   0.773   0.172   1.203  C14  FWJ  19  
FWJ  S15  S1   S  0  1  N  N  N  116.792   3.617  -7.055  -2.618   1.490   0.142  S15  FWJ  20  
FWJ  O16  O2   O  0  1  N  N  N  117.514   4.192  -8.215  -2.864   2.036   1.431  O16  FWJ  21  
FWJ  O17  O3   O  0  1  N  N  N  115.758   2.868  -7.630  -3.088   2.088  -1.058  O17  FWJ  22  
FWJ  C18  C16  C  0  1  Y  N  N  116.221   4.931  -5.994  -3.260  -0.150   0.166  C18  FWJ  23  
FWJ  C19  C17  C  0  1  Y  N  N  115.103   4.711  -5.036  -4.632  -0.375  -0.014  C19  FWJ  24  
FWJ  N22  N3   N  0  1  Y  N  N  112.985   4.349  -3.192  -7.304  -0.874  -0.356  N22  FWJ  25  
FWJ  C23  C18  C  0  1  Y  N  N  113.596   5.544  -3.282  -6.512  -1.903  -0.166  C23  FWJ  26  
FWJ  C25  C19  C  0  1  Y  N  N  115.354   7.033  -4.321  -4.245  -2.770   0.212  C25  FWJ  27  
FWJ  C27  C20  C  0  1  Y  N  N  116.861   6.200  -6.085  -2.427  -1.211   0.358  C27  FWJ  28  
FWJ  C29  C21  C  0  1  Y  N  N  119.914  -0.628  -1.025   6.963  -1.532   0.127  C29  FWJ  29  
FWJ  H1   H1   H  0  1  N  N  N  120.127   1.739  -7.418   1.141  -0.084  -2.205  H1   FWJ  30  
FWJ  H2   H2   H  0  1  N  N  N  121.071   1.971  -5.907  -0.103  -0.938  -1.256  H2   FWJ  31  
FWJ  H3   H3   H  0  1  N  N  N  117.310   1.436  -4.544   0.523   2.316   1.129  H3   FWJ  32  
FWJ  H4   H4   H  0  1  N  N  N  116.310   1.139  -6.007  -0.722   1.465   2.078  H4   FWJ  33  
FWJ  H5   H5   H  0  1  N  N  N  114.751   2.612  -5.513  -5.205   1.702  -0.245  H5   FWJ  34  
FWJ  H6   H6   H  0  1  N  N  N  112.882   2.345  -3.918  -7.567   1.178  -0.546  H6   FWJ  35  
FWJ  H7   H7   H  0  1  N  N  N  116.928   8.208  -5.335  -2.234  -3.337   0.532  H7   FWJ  36  
FWJ  H8   H8   H  0  1  N  N  N  120.957  -0.063  -2.868   5.061  -2.292   0.740  H8   FWJ  37  
FWJ  H9   H9   H  0  1  N  N  N  117.627  -3.120  -0.844   7.687   1.732  -0.347  H9   FWJ  38  
FWJ  H10  H10  H  0  1  N  N  N  118.159  -3.282  -3.275   5.330   1.944   0.332  H10  FWJ  39  
FWJ  H11  H11  H  0  1  N  N  N  119.080  -1.999  -5.278   3.344  -0.845   1.658  H11  FWJ  40  
FWJ  H12  H12  H  0  1  N  N  N  120.749  -2.500  -4.842   3.457   0.923   1.491  H12  FWJ  41  
FWJ  H13  H13  H  0  1  N  N  N  119.258   3.141  -4.847   0.260   2.078  -1.558  H13  FWJ  42  
FWJ  H14  H14  H  0  1  N  N  N  119.427   3.839  -6.493  -1.129   1.093  -2.087  H14  FWJ  43  
FWJ  H15  H15  H  0  1  N  N  N  118.123  -0.003  -7.124   1.549   0.285   1.960  H15  FWJ  44  
FWJ  H16  H16  H  0  1  N  N  N  118.018  -0.687  -5.466   0.160  -0.700   1.431  H16  FWJ  45  
FWJ  H17  H17  H  0  1  N  N  N  113.276   6.362  -2.653  -6.919  -2.904  -0.154  H17  FWJ  46  
FWJ  H18  H18  H  0  1  N  N  N  115.034   7.843  -3.682  -4.610  -3.786   0.227  H18  FWJ  47  
FWJ  H19  H19  H  0  1  N  N  N  117.668   6.350  -6.787  -1.370  -1.038   0.496  H19  FWJ  48  
FWJ  H20  H20  H  0  1  N  N  N  120.405   0.114  -0.412   7.422  -2.508   0.074  H20  FWJ  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
FWJ  O16  S15  DOUB  N  N   1  
FWJ  O17  S15  DOUB  N  N   2  
FWJ  S15  N12  SING  N  N   3  
FWJ  S15  C18  SING  N  N   4  
FWJ  C10  C11  SING  N  N   5  
FWJ  C10  N09  SING  N  N   6  
FWJ  N12  C11  SING  N  N   7  
FWJ  N12  C13  SING  N  N   8  
FWJ  C27  C18  DOUB  Y  N   9  
FWJ  C27  C26  SING  Y  N  10  
FWJ  C14  N09  SING  N  N  11  
FWJ  C14  C13  SING  N  N  12  
FWJ  C18  C19  SING  Y  N  13  
FWJ  N09  C07  SING  N  N  14  
FWJ  C26  C25  DOUB  Y  N  15  
FWJ  C07  O08  DOUB  N  N  16  
FWJ  C07  C06  SING  N  N  17  
FWJ  C19  C20  DOUB  Y  N  18  
FWJ  C19  C24  SING  Y  N  19  
FWJ  C20  C21  SING  Y  N  20  
FWJ  C06  C05  SING  N  N  21  
FWJ  C25  C24  SING  Y  N  22  
FWJ  C24  C23  DOUB  Y  N  23  
FWJ  C21  N22  DOUB  Y  N  24  
FWJ  C23  N22  SING  Y  N  25  
FWJ  C05  C04  DOUB  Y  N  26  
FWJ  C05  C28  SING  Y  N  27  
FWJ  C04  C03  SING  Y  N  28  
FWJ  C28  C29  DOUB  Y  N  29  
FWJ  C03  C02  DOUB  Y  N  30  
FWJ  C29  C02  SING  Y  N  31  
FWJ  C02  F01  SING  N  N  32  
FWJ  C10  H1   SING  N  N  33  
FWJ  C10  H2   SING  N  N  34  
FWJ  C13  H3   SING  N  N  35  
FWJ  C13  H4   SING  N  N  36  
FWJ  C20  H5   SING  N  N  37  
FWJ  C21  H6   SING  N  N  38  
FWJ  C26  H7   SING  N  N  39  
FWJ  C28  H8   SING  N  N  40  
FWJ  C03  H9   SING  N  N  41  
FWJ  C04  H10  SING  N  N  42  
FWJ  C06  H11  SING  N  N  43  
FWJ  C06  H12  SING  N  N  44  
FWJ  C11  H13  SING  N  N  45  
FWJ  C11  H14  SING  N  N  46  
FWJ  C14  H15  SING  N  N  47  
FWJ  C14  H16  SING  N  N  48  
FWJ  C23  H17  SING  N  N  49  
FWJ  C25  H18  SING  N  N  50  
FWJ  C27  H19  SING  N  N  51  
FWJ  C29  H20  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
FWJ  SMILES            ACDLabs               12.01  "C1CN(CCN1C(Cc2ccc(F)cc2)=O)S(c4c3ccncc3ccc4)(=O)=O"  
FWJ  InChI             InChI                 1.03   "InChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2"  
FWJ  InChIKey          InChI                 1.03   MVUOZWVYTYXUCV-UHFFFAOYSA-N  
FWJ  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1"  
FWJ  SMILES            CACTVS                3.385  "Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1"  
FWJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F"  
FWJ  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)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
FWJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one"  
FWJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FWJ  "Create component"  2018-04-23  RCSB  
FWJ  "Initial release"   2019-05-01  RCSB  
##
