data_H04 # _chem_comp.id H04 _chem_comp.name "1-(2-ethoxyphenyl)piperazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2019-03-22 _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 206.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H04 _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 5QGT _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 H04 N1 N1 N 0 1 N N N 35.371 -43.980 77.325 1.005 -0.064 0.011 N1 H04 1 H04 C4 C1 C 0 1 Y N N 34.498 -46.186 74.533 -2.544 0.923 -0.010 C4 H04 2 H04 C5 C2 C 0 1 Y N N 33.122 -46.069 74.519 -2.429 2.300 -0.015 C5 H04 3 H04 C6 C3 C 0 1 Y N N 32.481 -45.255 75.427 -1.181 2.894 -0.011 C6 H04 4 H04 C7 C4 C 0 1 Y N N 33.212 -44.554 76.381 -0.041 2.112 -0.002 C7 H04 5 H04 C8 C5 C 0 1 Y N N 34.599 -44.667 76.420 -0.148 0.729 0.003 C8 H04 6 H04 C10 C6 C 0 1 N N N 36.958 -44.072 79.266 2.995 -0.809 -1.205 C10 H04 7 H04 C1 C7 C 0 1 N N N 38.705 -46.563 75.041 -2.765 -3.293 0.022 C1 H04 8 H04 C2 C8 C 0 1 N N N 37.243 -46.551 74.720 -2.841 -1.765 0.010 C2 H04 9 H04 O1 O1 O 0 1 N N N 36.600 -45.570 75.541 -1.518 -1.223 0.009 O1 H04 10 H04 C3 C9 C 0 1 Y N N 35.240 -45.497 75.481 -1.407 0.132 -0.001 C3 H04 11 H04 C9 C10 C 0 1 N N N 36.554 -44.624 77.919 1.788 0.132 -1.217 C9 H04 12 H04 N2 N2 N 0 1 N N N 36.905 -42.594 79.320 3.812 -0.538 -0.014 N2 H04 13 H04 C11 C11 C 0 1 N N N 35.556 -42.110 78.969 3.029 -0.734 1.214 C11 H04 14 H04 C12 C12 C 0 1 N N N 35.157 -42.547 77.580 1.822 0.207 1.202 C12 H04 15 H04 H1 H1 H 0 1 N N N 34.995 -46.813 73.807 -3.521 0.462 -0.008 H1 H04 16 H04 H2 H2 H 0 1 N N N 32.544 -46.619 73.791 -3.318 2.915 -0.021 H2 H04 17 H04 H3 H3 H 0 1 N N N 31.406 -45.161 75.398 -1.096 3.971 -0.016 H3 H04 18 H04 H4 H4 H 0 1 N N N 32.703 -43.921 77.093 0.934 2.579 0.000 H4 H04 19 H04 H5 H5 H 0 1 N N N 36.277 -44.476 80.030 2.650 -1.843 -1.181 H5 H04 20 H04 H6 H6 H 0 1 N N N 37.987 -44.395 79.484 3.593 -0.646 -2.101 H6 H04 21 H04 H7 H7 H 0 1 N N N 39.212 -47.313 74.416 -2.232 -3.638 -0.864 H7 H04 22 H04 H8 H8 H 0 1 N N N 39.133 -45.570 74.840 -2.236 -3.624 0.916 H8 H04 23 H04 H9 H9 H 0 1 N N N 38.845 -46.815 76.103 -3.773 -3.707 0.023 H9 H04 24 H04 H10 H10 H 0 1 N N N 37.099 -46.298 73.659 -3.369 -1.435 -0.883 H10 H04 25 H04 H11 H11 H 0 1 N N N 36.812 -47.543 74.922 -3.374 -1.421 0.896 H11 H04 26 H04 H12 H12 H 0 1 N N N 36.338 -45.696 78.038 1.165 -0.087 -2.084 H12 H04 27 H04 H13 H13 H 0 1 N N N 37.399 -44.495 77.227 2.132 1.164 -1.268 H13 H04 28 H04 H14 H14 H 0 1 N N N 37.568 -42.217 78.673 4.204 0.391 -0.049 H14 H04 29 H04 H16 H16 H 0 1 N N N 35.547 -41.011 79.015 2.685 -1.766 1.265 H16 H04 30 H04 H17 H17 H 0 1 N N N 34.832 -42.513 79.693 3.652 -0.515 2.082 H17 H04 31 H04 H18 H18 H 0 1 N N N 35.749 -41.973 76.852 2.167 1.241 1.179 H18 H04 32 H04 H19 H19 H 0 1 N N N 34.089 -42.325 77.440 1.224 0.044 2.099 H19 H04 33 # # 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 H04 C5 C4 DOUB Y N 1 H04 C5 C6 SING Y N 2 H04 C4 C3 SING Y N 3 H04 C2 C1 SING N N 4 H04 C2 O1 SING N N 5 H04 C6 C7 DOUB Y N 6 H04 C3 O1 SING N N 7 H04 C3 C8 DOUB Y N 8 H04 C7 C8 SING Y N 9 H04 C8 N1 SING N N 10 H04 N1 C12 SING N N 11 H04 N1 C9 SING N N 12 H04 C12 C11 SING N N 13 H04 C9 C10 SING N N 14 H04 C11 N2 SING N N 15 H04 C10 N2 SING N N 16 H04 C4 H1 SING N N 17 H04 C5 H2 SING N N 18 H04 C6 H3 SING N N 19 H04 C7 H4 SING N N 20 H04 C10 H5 SING N N 21 H04 C10 H6 SING N N 22 H04 C1 H7 SING N N 23 H04 C1 H8 SING N N 24 H04 C1 H9 SING N N 25 H04 C2 H10 SING N N 26 H04 C2 H11 SING N N 27 H04 C9 H12 SING N N 28 H04 C9 H13 SING N N 29 H04 N2 H14 SING N N 30 H04 C11 H16 SING N N 31 H04 C11 H17 SING N N 32 H04 C12 H18 SING N N 33 H04 C12 H19 SING N N 34 # # 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 H04 SMILES ACDLabs 12.01 "N1(CCNCC1)c2ccccc2OCC" H04 InChI InChI 1.03 "InChI=1S/C12H18N2O/c1-2-15-12-6-4-3-5-11(12)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3" H04 InChIKey InChI 1.03 FBQIUSDQWOLCNY-UHFFFAOYSA-N H04 SMILES_CANONICAL CACTVS 3.385 CCOc1ccccc1N2CCNCC2 H04 SMILES CACTVS 3.385 CCOc1ccccc1N2CCNCC2 H04 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCOc1ccccc1N2CCNCC2 H04 SMILES "OpenEye OEToolkits" 2.0.6 CCOc1ccccc1N2CCNCC2 # # 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 H04 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-ethoxyphenyl)piperazine" H04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-ethoxyphenyl)piperazine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H04 "Create component" 2018-06-08 RCSB H04 "Initial release" 2019-03-27 RCSB ##