data_U1A # _chem_comp.id U1A _chem_comp.name "1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-08 _chem_comp.pdbx_modified_date 2020-04-10 _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 282.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U1A _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 5RGN _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 U1A N1 N1 N 0 1 N N N 6.860 -5.158 21.560 -3.323 -0.157 -0.053 N1 U1A 1 U1A C4 C1 C 0 1 Y N N 4.109 -3.996 25.750 2.107 0.373 0.037 C4 U1A 2 U1A C5 C2 C 0 1 Y N N 2.870 -4.300 25.209 2.659 -0.141 1.196 C5 U1A 3 U1A C6 C3 C 0 1 Y N N 1.874 -3.342 25.222 3.783 -0.942 1.130 C6 U1A 4 U1A C7 C4 C 0 1 N N N 5.250 -5.954 23.192 -1.248 -0.184 1.231 C7 U1A 5 U1A C8 C5 C 0 1 N N N 6.188 -6.348 22.082 -2.739 0.177 1.253 C8 U1A 6 U1A C10 C6 C 0 1 N N N 6.693 -4.067 23.733 -1.230 0.051 -1.288 C10 U1A 7 U1A N N2 N 0 1 N N N 6.033 -5.282 24.240 -0.645 0.386 0.018 N U1A 8 U1A C C7 C 0 1 N N N 0.995 -1.053 25.774 5.582 -2.102 -0.168 C U1A 9 U1A O O1 O 0 1 N N N 6.434 -4.786 26.611 0.647 1.945 1.428 O U1A 10 U1A C1 C8 C 0 1 Y N N 2.084 -2.087 25.770 4.356 -1.229 -0.095 C1 U1A 11 U1A C11 C9 C 0 1 N N N 6.466 -4.614 20.388 -4.396 -0.968 -0.137 C11 U1A 12 U1A C12 C10 C 0 1 N N N 7.125 -3.331 19.956 -4.938 -1.632 1.103 C12 U1A 13 U1A C2 C11 C 0 1 Y N N 3.329 -1.809 26.310 3.803 -0.716 -1.254 C2 U1A 14 U1A C3 C12 C 0 1 Y N N 4.342 -2.750 26.312 2.680 0.086 -1.188 C3 U1A 15 U1A C9 C13 C 0 1 N N N 7.610 -4.440 22.596 -2.720 0.413 -1.266 C9 U1A 16 U1A O1 O2 O 0 1 N N N 4.752 -6.483 25.971 0.666 2.178 -1.060 O1 U1A 17 U1A O2 O3 O 0 1 N N N 5.591 -5.114 19.693 -4.926 -1.164 -1.210 O2 U1A 18 U1A S S1 S 0 1 N N N 5.384 -5.221 25.744 0.669 1.388 0.121 S U1A 19 U1A H5 H1 H 0 1 N N N 2.685 -5.275 24.782 2.211 0.083 2.153 H5 U1A 20 U1A H6 H2 H 0 1 N N N 0.910 -3.577 24.795 4.215 -1.343 2.035 H6 U1A 21 U1A H7 H3 H 0 1 N N N 4.766 -6.851 23.606 -0.758 0.229 2.112 H7 U1A 22 U1A H8 H4 H 0 1 N N N 4.482 -5.269 22.804 -1.132 -1.268 1.222 H8 U1A 23 U1A H9 H5 H 0 1 N N N 6.939 -7.052 22.470 -2.853 1.245 1.443 H9 U1A 24 U1A H10 H6 H 0 1 N N N 5.617 -6.830 21.274 -3.241 -0.392 2.036 H10 U1A 25 U1A H13 H7 H 0 1 N N N 7.278 -3.602 24.540 -0.727 0.620 -2.071 H13 U1A 26 U1A H14 H8 H 0 1 N N N 5.933 -3.357 23.375 -1.112 -1.015 -1.479 H14 U1A 27 U1A H1 H9 H 0 1 N N N 1.054 -0.454 24.853 5.281 -3.145 -0.269 H1 U1A 28 U1A H2 H10 H 0 1 N N N 0.016 -1.552 25.825 6.184 -1.812 -1.029 H2 U1A 29 U1A H H11 H 0 1 N N N 1.117 -0.395 26.647 6.169 -1.980 0.743 H U1A 30 U1A H17 H12 H 0 1 N N N 6.692 -2.999 19.001 -4.397 -1.267 1.976 H17 U1A 31 U1A H16 H13 H 0 1 N N N 6.960 -2.558 20.721 -5.997 -1.398 1.207 H16 U1A 32 U1A H15 H14 H 0 1 N N N 8.205 -3.498 19.830 -4.810 -2.712 1.022 H15 U1A 33 U1A H3 H15 H 0 1 N N N 3.513 -0.835 26.739 4.251 -0.941 -2.211 H3 U1A 34 U1A H4 H16 H 0 1 N N N 5.303 -2.517 26.746 2.249 0.488 -2.093 H4 U1A 35 U1A H11 H17 H 0 1 N N N 8.416 -5.085 22.975 -3.210 -0.000 -2.147 H11 U1A 36 U1A H12 H18 H 0 1 N N N 8.044 -3.526 22.164 -2.833 1.497 -1.256 H12 U1A 37 # # 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 U1A C1 C SING N N 1 U1A C2 C1 SING Y N 2 U1A C3 C2 DOUB Y N 3 U1A C4 C3 SING Y N 4 U1A C4 C5 DOUB Y N 5 U1A C5 C6 SING Y N 6 U1A C6 C1 DOUB Y N 7 U1A S C4 SING N N 8 U1A S O DOUB N N 9 U1A S O1 DOUB N N 10 U1A N S SING N N 11 U1A C7 N SING N N 12 U1A C8 C7 SING N N 13 U1A N1 C8 SING N N 14 U1A N1 C9 SING N N 15 U1A C9 C10 SING N N 16 U1A C10 N SING N N 17 U1A C11 N1 SING N N 18 U1A C11 O2 DOUB N N 19 U1A C12 C11 SING N N 20 U1A C5 H5 SING N N 21 U1A C6 H6 SING N N 22 U1A C7 H7 SING N N 23 U1A C7 H8 SING N N 24 U1A C8 H9 SING N N 25 U1A C8 H10 SING N N 26 U1A C10 H13 SING N N 27 U1A C10 H14 SING N N 28 U1A C H1 SING N N 29 U1A C H2 SING N N 30 U1A C H SING N N 31 U1A C12 H17 SING N N 32 U1A C12 H16 SING N N 33 U1A C12 H15 SING N N 34 U1A C2 H3 SING N N 35 U1A C3 H4 SING N N 36 U1A C9 H11 SING N N 37 U1A C9 H12 SING N N 38 # # 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 U1A SMILES ACDLabs 12.01 "N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C" U1A InChI InChI 1.03 "InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3" U1A InChIKey InChI 1.03 RSIVSBAWSQRGLN-UHFFFAOYSA-N U1A SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2" U1A SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2" U1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C" U1A SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C" # # 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 U1A "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one" U1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(4-methylphenyl)sulfonylpiperazin-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 U1A "Create component" 2020-04-08 RCSB U1A "Initial release" 2020-04-15 RCSB ##