data_T8P # _chem_comp.id T8P _chem_comp.name "1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 234.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T8P _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 5RFX _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 T8P N1 N1 N 0 1 N N N 6.688 -4.261 21.292 -3.112 0.071 -0.271 N1 T8P 1 T8P C4 C1 C 0 1 Y N N 4.839 -3.294 24.903 1.014 -0.069 -0.357 C4 T8P 2 T8P C5 C2 C 0 1 Y N N 5.324 -2.326 25.786 1.530 -1.257 0.142 C5 T8P 3 T8P C6 C3 C 0 1 Y N N 4.611 -1.971 26.917 2.876 -1.357 0.433 C6 T8P 4 T8P C7 C4 C 0 1 N N N 5.260 -4.951 23.123 -1.048 -1.225 -0.357 C7 T8P 5 T8P C8 C5 C 0 1 N N N 6.301 -5.393 22.119 -2.495 -1.131 -0.854 C8 T8P 6 T8P C10 C6 C 0 1 N N N 6.451 -2.683 23.119 -0.959 1.160 0.076 C10 T8P 7 T8P N N2 N 0 1 N N N 5.533 -3.648 23.757 -0.351 0.035 -0.647 N T8P 8 T8P C C7 C 0 1 N N N 1.283 -2.331 28.307 5.842 0.788 0.278 C T8P 9 T8P O O1 O 0 1 N N N 2.703 -2.203 28.313 5.039 -0.370 0.515 O T8P 10 T8P C1 C8 C 0 1 Y N N 3.389 -2.571 27.186 3.713 -0.271 0.227 C1 T8P 11 T8P C11 C9 C 0 1 N N N 6.336 -4.157 19.990 -4.294 -0.002 0.371 C11 T8P 12 T8P C12 C10 C 0 1 N N N 6.888 -3.010 19.180 -4.909 1.242 0.961 C12 T8P 13 T8P C2 C11 C 0 1 Y N N 2.888 -3.530 26.316 3.199 0.917 -0.272 C2 T8P 14 T8P C3 C12 C 0 1 Y N N 3.604 -3.879 25.187 1.853 1.018 -0.564 C3 T8P 15 T8P C9 C13 C 0 1 N N N 7.400 -3.291 22.111 -2.401 1.352 -0.403 C9 T8P 16 T8P O1 O2 O 0 1 N N N 5.589 -4.965 19.454 -4.864 -1.067 0.475 O1 T8P 17 T8P H5 H1 H 0 1 N N N 6.270 -1.847 25.582 0.878 -2.103 0.303 H5 T8P 18 T8P H6 H2 H 0 1 N N N 5.006 -1.226 27.592 3.277 -2.282 0.822 H6 T8P 19 T8P H7 H3 H 0 1 N N N 5.202 -5.712 23.915 -1.044 -1.403 0.719 H7 T8P 20 T8P H8 H4 H 0 1 N N N 4.291 -4.885 22.606 -0.542 -2.046 -0.863 H8 T8P 21 T8P H9 H5 H 0 1 N N N 7.184 -5.777 22.651 -3.048 -2.016 -0.540 H9 T8P 22 T8P H10 H6 H 0 1 N N N 5.883 -6.186 21.482 -2.504 -1.056 -1.941 H10 T8P 23 T8P H13 H7 H 0 1 N N N 7.049 -2.204 23.909 -0.956 0.948 1.145 H13 T8P 24 T8P H14 H8 H 0 1 N N N 5.846 -1.922 22.605 -0.387 2.068 -0.116 H14 T8P 25 T8P H2 H9 H 0 1 N N N 0.880 -1.998 29.275 6.876 0.574 0.548 H2 T8P 26 T8P H1 H10 H 0 1 N N N 0.862 -1.710 27.502 5.790 1.057 -0.777 H1 T8P 27 T8P H H11 H 0 1 N N N 1.011 -3.383 28.139 5.472 1.616 0.882 H T8P 28 T8P H17 H12 H 0 1 N N N 6.510 -3.073 18.149 -5.083 1.971 0.170 H17 T8P 29 T8P H15 H13 H 0 1 N N N 6.570 -2.058 19.629 -5.856 0.988 1.436 H15 T8P 30 T8P H16 H14 H 0 1 N N N 7.987 -3.063 19.171 -4.232 1.665 1.702 H16 T8P 31 T8P H3 H15 H 0 1 N N N 1.939 -4.003 26.522 3.851 1.762 -0.433 H3 T8P 32 T8P H4 H16 H 0 1 N N N 3.200 -4.619 24.511 1.453 1.943 -0.953 H4 T8P 33 T8P H11 H17 H 0 1 N N N 8.223 -3.793 22.640 -2.402 1.665 -1.447 H11 T8P 34 T8P H12 H18 H 0 1 N N N 7.808 -2.498 21.467 -2.893 2.108 0.209 H12 T8P 35 # # 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 T8P O C SING N N 1 T8P C1 O SING N N 2 T8P C2 C1 SING Y N 3 T8P C3 C2 DOUB Y N 4 T8P C4 C3 SING Y N 5 T8P C4 C5 DOUB Y N 6 T8P C5 C6 SING Y N 7 T8P C6 C1 DOUB Y N 8 T8P N C4 SING N N 9 T8P C7 N SING N N 10 T8P C8 C7 SING N N 11 T8P N1 C8 SING N N 12 T8P N1 C9 SING N N 13 T8P C9 C10 SING N N 14 T8P C10 N SING N N 15 T8P C11 N1 SING N N 16 T8P C11 O1 DOUB N N 17 T8P C12 C11 SING N N 18 T8P C5 H5 SING N N 19 T8P C6 H6 SING N N 20 T8P C7 H7 SING N N 21 T8P C7 H8 SING N N 22 T8P C8 H9 SING N N 23 T8P C8 H10 SING N N 24 T8P C10 H13 SING N N 25 T8P C10 H14 SING N N 26 T8P C H2 SING N N 27 T8P C H1 SING N N 28 T8P C H SING N N 29 T8P C12 H17 SING N N 30 T8P C12 H15 SING N N 31 T8P C12 H16 SING N N 32 T8P C2 H3 SING N N 33 T8P C3 H4 SING N N 34 T8P C9 H11 SING N N 35 T8P C9 H12 SING N N 36 # # 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 T8P SMILES ACDLabs 12.01 "N2(CCN(c1ccc(cc1)OC)CC2)C(=O)C" T8P InChI InChI 1.03 "InChI=1S/C13H18N2O2/c1-11(16)14-7-9-15(10-8-14)12-3-5-13(17-2)6-4-12/h3-6H,7-10H2,1-2H3" T8P InChIKey InChI 1.03 AVCQLYXAEKNILW-UHFFFAOYSA-N T8P SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)N2CCN(CC2)C(C)=O" T8P SMILES CACTVS 3.385 "COc1ccc(cc1)N2CCN(CC2)C(C)=O" T8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)c2ccc(cc2)OC" T8P SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)c2ccc(cc2)OC" # # 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 T8P "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one" T8P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(4-methoxyphenyl)piperazin-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 T8P "Create component" 2020-03-16 RCSB T8P "Initial release" 2020-03-25 RCSB ##