data_U1M # _chem_comp.id U1M _chem_comp.name "1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 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 296.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U1M _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 5RGP _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 U1M N1 N1 N 0 1 N N N 6.748 -4.854 21.632 -3.390 -0.114 -0.088 N1 U1M 1 U1M C4 C1 C 0 1 Y N N 3.823 -4.444 25.797 2.039 0.418 0.034 C4 U1M 2 U1M C5 C2 C 0 1 Y N N 2.496 -4.798 25.487 2.327 -0.759 0.699 C5 U1M 3 U1M C6 C3 C 0 1 N N N 2.026 -6.158 25.049 1.415 -1.249 1.794 C6 U1M 4 U1M C7 C4 C 0 1 Y N N 1.531 -3.801 25.592 3.452 -1.487 0.358 C7 U1M 5 U1M C8 C5 C 0 1 N N N 6.657 -4.252 23.986 -1.283 -0.516 1.074 C8 U1M 6 U1M C10 C6 C 0 1 N N N 5.876 -6.006 21.864 -2.820 0.810 -1.078 C10 U1M 7 U1M C13 C7 C 0 1 N N N 8.125 -3.468 20.181 -5.078 -0.784 -1.767 C13 U1M 8 U1M N N2 N 0 1 N N N 5.837 -5.449 24.223 -0.713 0.408 0.085 N U1M 9 U1M C C8 C 0 1 N N N 0.749 -1.475 26.078 5.515 -1.831 -1.017 C U1M 10 U1M O O1 O 0 1 N N N 4.623 -6.925 25.776 0.611 1.466 1.878 O U1M 11 U1M C1 C9 C 0 1 Y N N 1.823 -2.507 25.980 4.288 -1.038 -0.646 C1 U1M 12 U1M C11 C10 C 0 1 N N N 4.990 -5.766 23.060 -1.330 0.489 -1.247 C11 U1M 13 U1M C12 C11 C 0 1 N N N 6.831 -4.190 20.457 -4.457 -0.878 -0.398 C12 U1M 14 U1M C2 C12 C 0 1 Y N N 3.133 -2.198 26.274 4.000 0.140 -1.311 C2 U1M 15 U1M C3 C13 C 0 1 Y N N 4.127 -3.146 26.188 2.876 0.868 -0.970 C3 U1M 16 U1M C9 C14 C 0 1 N N N 7.552 -4.515 22.807 -2.773 -0.195 1.243 C9 U1M 17 U1M O1 O2 O 0 1 N N N 6.152 -5.190 26.647 0.566 2.459 -0.415 O1 U1M 18 U1M O2 O3 O 0 1 N N N 5.942 -4.207 19.614 -4.915 -1.641 0.426 O2 U1M 19 U1M S S1 S 0 1 N N N 5.157 -5.601 25.706 0.601 1.342 0.463 S U1M 20 U1M H6 H1 H 0 1 N N N 1.749 -6.753 25.932 0.646 -1.892 1.366 H6 U1M 21 U1M H5 H2 H 0 1 N N N 1.151 -6.049 24.391 1.995 -1.813 2.524 H5 U1M 22 U1M H7 H3 H 0 1 N N N 2.834 -6.667 24.503 0.945 -0.396 2.283 H7 U1M 23 U1M H8 H4 H 0 1 N N N 0.506 -4.050 25.359 3.677 -2.407 0.877 H8 U1M 24 U1M H10 H5 H 0 1 N N N 6.005 -3.392 23.773 -1.168 -1.543 0.726 H10 U1M 25 U1M H9 H6 H 0 1 N N N 7.268 -4.038 24.876 -0.770 -0.394 2.028 H9 U1M 26 U1M H14 H7 H 0 1 N N N 5.248 -6.169 20.976 -3.331 0.686 -2.033 H14 U1M 27 U1M H13 H8 H 0 1 N N N 6.495 -6.897 22.045 -2.935 1.837 -0.729 H13 U1M 28 U1M H19 H9 H 0 1 N N N 8.088 -3.019 19.177 -4.600 -1.502 -2.434 H19 U1M 29 U1M H18 H10 H 0 1 N N N 8.270 -2.677 20.931 -6.143 -1.006 -1.699 H18 U1M 30 U1M H17 H11 H 0 1 N N N 8.961 -4.181 20.233 -4.942 0.223 -2.160 H17 U1M 31 U1M H1 H12 H 0 1 N N N 0.645 -0.960 25.112 5.261 -2.548 -1.798 H1 U1M 32 U1M H2 H13 H 0 1 N N N -0.203 -1.960 26.339 6.289 -1.155 -1.380 H2 U1M 33 U1M H H14 H 0 1 N N N 1.013 -0.744 26.856 5.881 -2.365 -0.140 H U1M 34 U1M H16 H15 H 0 1 N N N 4.313 -4.924 22.855 -1.217 -0.466 -1.761 H16 U1M 35 U1M H15 H16 H 0 1 N N N 4.398 -6.670 23.269 -0.849 1.278 -1.826 H15 U1M 36 U1M H3 H17 H 0 1 N N N 3.385 -1.193 26.578 4.653 0.491 -2.096 H3 U1M 37 U1M H4 H18 H 0 1 N N N 5.147 -2.880 26.425 2.650 1.788 -1.489 H4 U1M 38 U1M H12 H19 H 0 1 N N N 8.147 -3.615 22.594 -2.886 0.760 1.757 H12 U1M 39 U1M H11 H20 H 0 1 N N N 8.226 -5.353 23.041 -3.254 -0.984 1.822 H11 U1M 40 # # 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 U1M C1 C SING N N 1 U1M C2 C1 SING Y N 2 U1M C3 C2 DOUB Y N 3 U1M C4 C3 SING Y N 4 U1M C4 C5 DOUB Y N 5 U1M C5 C6 SING N N 6 U1M C5 C7 SING Y N 7 U1M C7 C1 DOUB Y N 8 U1M S C4 SING N N 9 U1M S O DOUB N N 10 U1M S O1 DOUB N N 11 U1M N S SING N N 12 U1M C8 N SING N N 13 U1M C9 C8 SING N N 14 U1M N1 C9 SING N N 15 U1M N1 C10 SING N N 16 U1M C10 C11 SING N N 17 U1M C11 N SING N N 18 U1M C12 N1 SING N N 19 U1M C12 O2 DOUB N N 20 U1M C13 C12 SING N N 21 U1M C6 H6 SING N N 22 U1M C6 H5 SING N N 23 U1M C6 H7 SING N N 24 U1M C7 H8 SING N N 25 U1M C8 H10 SING N N 26 U1M C8 H9 SING N N 27 U1M C10 H14 SING N N 28 U1M C10 H13 SING N N 29 U1M C13 H19 SING N N 30 U1M C13 H18 SING N N 31 U1M C13 H17 SING N N 32 U1M C H1 SING N N 33 U1M C H2 SING N N 34 U1M C H SING N N 35 U1M C11 H16 SING N N 36 U1M C11 H15 SING N N 37 U1M C2 H3 SING N N 38 U1M C3 H4 SING N N 39 U1M C9 H12 SING N N 40 U1M C9 H11 SING N N 41 # # 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 U1M SMILES ACDLabs 12.01 "N2(CCN(S(c1ccc(cc1C)C)(=O)=O)CC2)C(C)=O" U1M InChI InChI 1.03 "InChI=1S/C14H20N2O3S/c1-11-4-5-14(12(2)10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3" U1M InChIKey InChI 1.03 VKTWNRQXKPNSFH-UHFFFAOYSA-N U1M SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2C" U1M SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2C" U1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)S(=O)(=O)N2CCN(CC2)C(=O)C" U1M SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)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 U1M "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one" U1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(2,4-dimethylphenyl)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 U1M "Create component" 2020-04-08 RCSB U1M "Initial release" 2020-04-15 RCSB ##