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 ##