data_O42
#

_chem_comp.id                                   O42
_chem_comp.name                                 "4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H19 N3 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-28
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       373.426
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O42
_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       6XXT
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
O42  OAE  O1   O  0  1  N  N  N  -7.325   1.161  16.671  -6.847  -0.420   0.340  OAE  O42   1  
O42  SBA  S1   S  0  1  N  N  N  -5.887   1.065  16.745  -5.971   0.634  -0.034  SBA  O42   2  
O42  OAD  O2   O  0  1  N  N  N  -5.272   1.287  18.027  -6.130   1.390  -1.226  OAD  O42   3  
O42  NAA  N1   N  0  1  N  N  N  -5.448  -0.358  16.194  -5.986   1.721   1.215  NAA  O42   4  
O42  CAW  C1   C  0  1  Y  N  N  -5.232   2.326  15.664  -4.354  -0.063  -0.099  CAW  O42   5  
O42  CAL  C2   C  0  1  Y  N  N  -3.908   2.249  15.188  -4.066  -1.205   0.628  CAL  O42   6  
O42  CAJ  C3   C  0  1  Y  N  N  -3.418   3.239  14.309  -2.802  -1.756   0.581  CAJ  O42   7  
O42  CAM  C4   C  0  1  Y  N  N  -6.033   3.423  15.289  -3.379   0.530  -0.881  CAM  O42   8  
O42  CAK  C5   C  0  1  Y  N  N  -5.513   4.418  14.429  -2.111  -0.011  -0.937  CAK  O42   9  
O42  CAV  C6   C  0  1  Y  N  N  -4.210   4.343  13.950  -1.813  -1.159  -0.202  CAV  O42  10  
O42  CAS  C7   C  0  1  N  N  N  -3.720   5.357  12.931  -0.456  -1.745  -0.257  CAS  O42  11  
O42  OAB  O3   O  0  1  N  N  N  -4.264   5.377  11.823  -0.310  -2.949  -0.182  OAB  O42  12  
O42  NAY  N2   N  0  1  N  N  N  -2.676   6.147  13.194   0.619  -0.942  -0.390  NAY  O42  13  
O42  CAP  C8   C  0  1  N  N  N  -1.957   6.183  14.457   0.470   0.519  -0.362  CAP  O42  14  
O42  CAR  C9   C  0  1  N  N  N  -2.030   7.586  15.068   1.389   1.086   0.727  CAR  O42  15  
O42  CAO  C10  C  0  1  N  N  N  -2.188   7.121  12.258   1.962  -1.514  -0.559  CAO  O42  16  
O42  CAQ  C11  C  0  1  N  N  N  -2.415   8.492  12.807   2.878  -0.944   0.530  CAQ  O42  17  
O42  NAZ  N3   N  0  1  N  N  N  -1.735   8.661  14.099   2.731   0.514   0.552  NAZ  O42  18  
O42  CAT  C12  C  0  1  N  N  N  -1.002   9.735  14.420   3.808   1.314   0.419  CAT  O42  19  
O42  OAC  O4   O  0  1  N  N  N  -0.487   9.851  15.514   3.685   2.519   0.518  OAC  O42  20  
O42  CAX  C13  C  0  1  Y  N  N  -0.830  10.827  13.396   5.138   0.725   0.153  CAX  O42  21  
O42  CAU  C14  C  0  1  Y  N  N  -1.831  11.770  13.149   5.972   1.287  -0.814  CAU  O42  22  
O42  CAN  C15  C  0  1  Y  N  N   0.372  10.940  12.693   5.567  -0.391   0.873  CAN  O42  23  
O42  CAH  C16  C  0  1  Y  N  N   0.545  11.956  11.757   6.809  -0.935   0.620  CAH  O42  24  
O42  CAG  C17  C  0  1  Y  N  N  -0.464  12.868  11.526   7.630  -0.376  -0.344  CAG  O42  25  
O42  CAI  C18  C  0  1  Y  N  N  -1.653  12.778  12.219   7.212   0.734  -1.057  CAI  O42  26  
O42  H1   H1   H  0  1  N  N  N  -5.809  -1.073  16.792  -5.186   1.862   1.745  H1   O42  27  
O42  H2   H2   H  0  1  N  N  N  -5.808  -0.483  15.270  -6.795   2.216   1.418  H2   O42  28  
O42  H3   H3   H  0  1  N  N  N  -3.269   1.434  15.495  -4.833  -1.666   1.233  H3   O42  29  
O42  H4   H4   H  0  1  N  N  N  -2.420   3.147  13.907  -2.579  -2.647   1.149  H4   O42  30  
O42  H5   H5   H  0  1  N  N  N  -7.045   3.504  15.659  -3.611   1.419  -1.449  H5   O42  31  
O42  H6   H6   H  0  1  N  N  N  -6.138   5.250  14.140  -1.351   0.453  -1.548  H6   O42  32  
O42  H7   H7   H  0  1  N  N  N  -2.408   5.460  15.153   0.751   0.934  -1.330  H7   O42  33  
O42  H8   H8   H  0  1  N  N  N  -0.904   5.917  14.283  -0.566   0.777  -0.138  H8   O42  34  
O42  H9   H9   H  0  1  N  N  N  -1.302   7.647  15.890   1.439   2.171   0.636  H9   O42  35  
O42  H10  H10  H  0  1  N  N  N  -3.044   7.742  15.464   1.000   0.818   1.709  H10  O42  36  
O42  H11  H11  H  0  1  N  N  N  -2.724   7.014  11.304   1.911  -2.599  -0.463  H11  O42  37  
O42  H12  H12  H  0  1  N  N  N  -1.112   6.965  12.093   2.353  -1.249  -1.541  H12  O42  38  
O42  H13  H13  H  0  1  N  N  N  -2.024   9.234  12.095   2.595  -1.355   1.499  H13  O42  39  
O42  H14  H14  H  0  1  N  N  N  -3.495   8.650  12.945   3.914  -1.202   0.310  H14  O42  40  
O42  H15  H15  H  0  1  N  N  N  -2.761  11.711  13.695   5.648   2.153  -1.372  H15  O42  41  
O42  H16  H16  H  0  1  N  N  N   1.170  10.236  12.876   4.928  -0.828   1.626  H16  O42  42  
O42  H17  H17  H  0  1  N  N  N   1.473  12.030  11.209   7.143  -1.799   1.176  H17  O42  43  
O42  H18  H18  H  0  1  N  N  N  -0.322  13.655  10.800   8.602  -0.805  -0.537  H18  O42  44  
O42  H19  H19  H  0  1  N  N  N  -2.442  13.492  12.036   7.857   1.165  -1.808  H19  O42  45  
#   #
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
O42  CAG  CAH  DOUB  Y  N   1  
O42  CAG  CAI  SING  Y  N   2  
O42  CAH  CAN  SING  Y  N   3  
O42  OAB  CAS  DOUB  N  N   4  
O42  CAI  CAU  DOUB  Y  N   5  
O42  CAO  CAQ  SING  N  N   6  
O42  CAO  NAY  SING  N  N   7  
O42  CAN  CAX  DOUB  Y  N   8  
O42  CAQ  NAZ  SING  N  N   9  
O42  CAS  NAY  SING  N  N  10  
O42  CAS  CAV  SING  N  N  11  
O42  CAU  CAX  SING  Y  N  12  
O42  NAY  CAP  SING  N  N  13  
O42  CAX  CAT  SING  N  N  14  
O42  CAV  CAJ  DOUB  Y  N  15  
O42  CAV  CAK  SING  Y  N  16  
O42  NAZ  CAT  SING  N  N  17  
O42  NAZ  CAR  SING  N  N  18  
O42  CAJ  CAL  SING  Y  N  19  
O42  CAT  OAC  DOUB  N  N  20  
O42  CAK  CAM  DOUB  Y  N  21  
O42  CAP  CAR  SING  N  N  22  
O42  CAL  CAW  DOUB  Y  N  23  
O42  CAM  CAW  SING  Y  N  24  
O42  CAW  SBA  SING  N  N  25  
O42  NAA  SBA  SING  N  N  26  
O42  OAE  SBA  DOUB  N  N  27  
O42  SBA  OAD  DOUB  N  N  28  
O42  NAA  H1   SING  N  N  29  
O42  NAA  H2   SING  N  N  30  
O42  CAL  H3   SING  N  N  31  
O42  CAJ  H4   SING  N  N  32  
O42  CAM  H5   SING  N  N  33  
O42  CAK  H6   SING  N  N  34  
O42  CAP  H7   SING  N  N  35  
O42  CAP  H8   SING  N  N  36  
O42  CAR  H9   SING  N  N  37  
O42  CAR  H10  SING  N  N  38  
O42  CAO  H11  SING  N  N  39  
O42  CAO  H12  SING  N  N  40  
O42  CAQ  H13  SING  N  N  41  
O42  CAQ  H14  SING  N  N  42  
O42  CAU  H15  SING  N  N  43  
O42  CAN  H16  SING  N  N  44  
O42  CAH  H17  SING  N  N  45  
O42  CAG  H18  SING  N  N  46  
O42  CAI  H19  SING  N  N  47  
#   #
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
O42  InChI             InChI                 1.03   "InChI=1S/C18H19N3O4S/c19-26(24,25)16-8-6-15(7-9-16)18(23)21-12-10-20(11-13-21)17(22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,19,24,25)"  
O42  InChIKey          InChI                 1.03   TXDAONSRHLRCLF-UHFFFAOYSA-N  
O42  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3"  
O42  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3"  
O42  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N"  
O42  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          O42
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O42  "Create component"  2020-01-28  PDBE  
O42  "Initial release"   2020-06-03  RCSB  
##
