data_41N # _chem_comp.id 41N _chem_comp.name "1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-13 _chem_comp.pdbx_modified_date 2016-01-15 _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 352.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41N _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 4XJP _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 41N C3 C1 C 0 1 Y N N 13.897 -29.323 -24.810 -3.876 -0.956 -1.521 C3 41N 1 41N C4 C2 C 0 1 Y N N 14.502 -28.499 -23.865 -3.240 -0.969 -0.278 C4 41N 2 41N O8 O1 O 0 1 N N N 15.336 -25.767 -26.186 -5.022 1.979 1.145 O8 41N 3 41N C11 C3 C 0 1 N N N 14.610 -29.018 -22.468 -2.221 -1.994 0.022 C11 41N 4 41N C14 C4 C 0 1 N N N 13.942 -29.248 -20.191 0.002 -2.629 0.840 C14 41N 5 41N C15 C5 C 0 1 N N N 13.247 -28.381 -19.164 1.314 -2.063 0.287 C15 41N 6 41N C2 C6 C 0 1 Y N N 13.782 -28.939 -26.133 -4.823 0.005 -1.801 C2 41N 7 41N C5 C7 C 0 1 Y N N 15.050 -27.277 -24.229 -3.571 -0.009 0.683 C5 41N 8 41N C6 C8 C 0 1 Y N N 14.909 -26.905 -25.558 -4.525 0.949 0.398 C6 41N 9 41N C7 C9 C 0 1 Y N N 14.305 -27.706 -26.471 -5.149 0.963 -0.850 C7 41N 10 41N C9 C10 C 0 1 N N N 15.151 -25.940 -27.602 -5.647 2.871 0.196 C9 41N 11 41N O10 O2 O 0 1 N N N 14.323 -27.116 -27.697 -6.035 1.999 -0.882 O10 41N 12 41N O12 O3 O 0 1 N N N 15.432 -29.888 -22.245 -2.426 -3.157 -0.267 O12 41N 13 41N N13 N1 N 0 1 N N N 13.832 -28.598 -21.497 -1.064 -1.640 0.616 N13 41N 14 41N N16 N2 N 0 1 N N N 11.877 -28.219 -19.612 1.560 -0.740 0.876 N16 41N 15 41N C17 C11 C 0 1 N N N 11.575 -28.029 -21.027 0.511 0.216 0.495 C17 41N 16 41N C18 C12 C 0 1 N N N 12.866 -27.508 -21.647 -0.834 -0.256 1.057 C18 41N 17 41N C20 C13 C 0 1 Y N N 10.843 -28.171 -18.675 2.817 -0.265 0.525 C20 41N 18 41N C21 C14 C 0 1 Y N N 11.160 -28.010 -17.328 3.243 0.979 0.985 C21 41N 19 41N C22 C15 C 0 1 Y N N 10.145 -27.920 -16.387 4.478 1.450 0.644 C22 41N 20 41N C23 C16 C 0 1 Y N N 8.812 -28.000 -16.779 5.318 0.679 -0.171 C23 41N 21 41N C24 C17 C 0 1 Y N N 8.491 -28.151 -18.129 4.886 -0.572 -0.631 C24 41N 22 41N C25 C18 C 0 1 Y N N 9.510 -28.240 -19.078 3.651 -1.037 -0.280 C25 41N 23 41N C26 C19 C 0 1 N N N 7.742 -27.902 -15.742 6.647 1.181 -0.541 C26 41N 24 41N C27 C20 C 0 1 N N N 6.303 -27.901 -16.155 7.498 0.411 -1.518 C27 41N 25 41N O28 O4 O 0 1 N N N 8.051 -27.805 -14.566 7.060 2.216 -0.061 O28 41N 26 41N H1 H1 H 0 1 N N N 13.509 -30.283 -24.503 -3.622 -1.696 -2.265 H1 41N 27 41N H2 H2 H 0 1 N N N 13.462 -30.237 -20.227 -0.244 -3.556 0.323 H2 41N 28 41N H3 H3 H 0 1 N N N 15.002 -29.364 -19.922 0.107 -2.822 1.908 H3 41N 29 41N H4 H4 H 0 1 N N N 13.268 -28.870 -18.179 2.135 -2.733 0.542 H4 41N 30 41N H5 H5 H 0 1 N N N 13.742 -27.401 -19.098 1.242 -1.972 -0.797 H5 41N 31 41N H6 H6 H 0 1 N N N 13.306 -29.572 -26.867 -5.313 0.014 -2.764 H6 41N 32 41N H7 H7 H 0 1 N N N 15.560 -26.648 -23.514 -3.082 -0.016 1.645 H7 41N 33 41N H8 H8 H 0 1 N N N 16.115 -26.097 -28.107 -6.527 3.341 0.635 H8 41N 34 41N H9 H9 H 0 1 N N N 14.645 -25.067 -28.041 -4.939 3.627 -0.143 H9 41N 35 41N H10 H10 H 0 1 N N N 10.764 -27.297 -21.153 0.750 1.199 0.901 H10 41N 36 41N H11 H11 H 0 1 N N N 11.283 -28.983 -21.490 0.451 0.276 -0.591 H11 41N 37 41N H12 H12 H 0 1 N N N 13.213 -26.609 -21.116 -1.632 0.385 0.683 H12 41N 38 41N H13 H13 H 0 1 N N N 12.715 -27.270 -22.710 -0.810 -0.218 2.146 H13 41N 39 41N H14 H14 H 0 1 N N N 12.193 -27.955 -17.017 2.594 1.573 1.613 H14 41N 40 41N H15 H15 H 0 1 N N N 10.391 -27.787 -15.344 4.807 2.415 1.001 H15 41N 41 41N H16 H16 H 0 1 N N N 7.457 -28.199 -18.438 5.530 -1.168 -1.260 H16 41N 42 41N H17 H17 H 0 1 N N N 9.267 -28.362 -20.123 3.319 -2.003 -0.631 H17 41N 43 41N H18 H18 H 0 1 N N N 5.665 -27.805 -15.264 7.004 -0.528 -1.769 H18 41N 44 41N H19 H19 H 0 1 N N N 6.117 -27.055 -16.832 7.637 1.002 -2.423 H19 41N 45 41N H20 H20 H 0 1 N N N 6.070 -28.843 -16.673 8.468 0.201 -1.067 H20 41N 46 # 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 41N O10 C9 SING N N 1 41N O10 C7 SING N N 2 41N C9 O8 SING N N 3 41N C7 C2 DOUB Y N 4 41N C7 C6 SING Y N 5 41N O8 C6 SING N N 6 41N C2 C3 SING Y N 7 41N C6 C5 DOUB Y N 8 41N C3 C4 DOUB Y N 9 41N C5 C4 SING Y N 10 41N C4 C11 SING N N 11 41N C11 O12 DOUB N N 12 41N C11 N13 SING N N 13 41N C18 N13 SING N N 14 41N C18 C17 SING N N 15 41N N13 C14 SING N N 16 41N C17 N16 SING N N 17 41N C14 C15 SING N N 18 41N N16 C15 SING N N 19 41N N16 C20 SING N N 20 41N C25 C20 DOUB Y N 21 41N C25 C24 SING Y N 22 41N C20 C21 SING Y N 23 41N C24 C23 DOUB Y N 24 41N C21 C22 DOUB Y N 25 41N C23 C22 SING Y N 26 41N C23 C26 SING N N 27 41N C27 C26 SING N N 28 41N C26 O28 DOUB N N 29 41N C3 H1 SING N N 30 41N C14 H2 SING N N 31 41N C14 H3 SING N N 32 41N C15 H4 SING N N 33 41N C15 H5 SING N N 34 41N C2 H6 SING N N 35 41N C5 H7 SING N N 36 41N C9 H8 SING N N 37 41N C9 H9 SING N N 38 41N C17 H10 SING N N 39 41N C17 H11 SING N N 40 41N C18 H12 SING N N 41 41N C18 H13 SING N N 42 41N C21 H14 SING N N 43 41N C22 H15 SING N N 44 41N C24 H16 SING N N 45 41N C25 H17 SING N N 46 41N C27 H18 SING N N 47 41N C27 H19 SING N N 48 41N C27 H20 SING N N 49 # 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 41N SMILES ACDLabs 12.01 "O=C(c1ccc(cc1)N4CCN(C(=O)c2ccc3OCOc3c2)CC4)C" 41N InChI InChI 1.03 "InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3" 41N InChIKey InChI 1.03 DMJGPASMZSNEAZ-UHFFFAOYSA-N 41N SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3" 41N SMILES CACTVS 3.385 "CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3" 41N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4" 41N SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4" # 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 41N "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone" 41N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl]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 41N "Create component" 2015-01-13 RCSB 41N "Initial release" 2016-01-20 RCSB #