data_O1A # _chem_comp.id O1A _chem_comp.name "N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _chem_comp.pdbx_modified_date 2019-08-16 _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 233.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1A _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 5QSG _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 O1A N1 N1 N 0 1 N N N -17.394 -29.293 2.367 1.731 0.174 0.428 N1 O1A 1 O1A C4 C1 C 0 1 N N N -17.143 -28.413 4.342 3.959 1.048 -0.088 C4 O1A 2 O1A C5 C2 C 0 1 Y N N -17.082 -29.298 1.079 0.350 0.301 0.249 C5 O1A 3 O1A C6 C3 C 0 1 Y N N -16.392 -28.391 0.509 -0.275 1.515 0.501 C6 O1A 4 O1A C7 C4 C 0 1 Y N N -16.192 -28.364 -0.793 -1.638 1.641 0.324 C7 O1A 5 O1A C8 C5 C 0 1 Y N N -16.677 -29.216 -1.600 -2.385 0.552 -0.106 C8 O1A 6 O1A C10 C6 C 0 1 N N N -17.877 -30.631 -3.847 -6.053 -0.275 -0.328 C10 O1A 7 O1A N N2 N 0 1 N N N -17.131 -29.568 5.032 4.409 -0.313 -0.410 N O1A 8 O1A C C7 C 0 1 N N N -18.134 -29.451 6.007 5.859 -0.447 -0.222 C O1A 9 O1A O O1 O 0 1 N N N -16.501 -29.380 -5.006 -4.121 -1.392 0.439 O O1A 10 O1A C1 C8 C 0 1 N N N -17.314 -30.801 4.307 3.680 -1.308 0.391 C1 O1A 11 O1A C11 C9 C 0 1 Y N N -17.393 -30.249 -1.072 -1.761 -0.663 -0.357 C11 O1A 12 O1A C12 C10 C 0 1 Y N N -17.607 -30.302 0.303 -0.397 -0.787 -0.186 C12 O1A 13 O1A C2 C11 C 0 1 N N N -17.748 -30.546 2.933 2.181 -1.188 0.107 C2 O1A 14 O1A C3 C12 C 0 1 N N N -16.526 -28.601 3.121 2.460 1.168 -0.372 C3 O1A 15 O1A C9 C13 C 0 1 N N N -16.886 -29.631 -3.978 -4.579 -0.371 -0.028 C9 O1A 16 O1A N2 N3 N 0 1 N N N -16.471 -29.038 -2.934 -3.770 0.678 -0.280 N2 O1A 17 O1A H1 H1 H 0 1 N N N -16.604 -27.641 4.910 4.147 1.255 0.965 H1 O1A 18 O1A H2 H2 H 0 1 N N N -18.183 -28.092 4.182 4.504 1.766 -0.702 H2 O1A 19 O1A H3 H3 H 0 1 N N N -15.954 -27.614 1.117 0.307 2.362 0.835 H3 O1A 20 O1A H4 H4 H 0 1 N N N -15.580 -27.571 -1.197 -2.123 2.585 0.519 H4 O1A 21 O1A H5 H5 H 0 1 N N N -18.129 -31.030 -4.840 -6.540 -1.212 -0.061 H5 O1A 22 O1A H6 H6 H 0 1 N N N -17.496 -31.444 -3.211 -6.489 0.539 0.251 H6 O1A 23 O1A H7 H7 H 0 1 N N N -18.777 -30.197 -3.387 -6.195 -0.081 -1.391 H7 O1A 24 O1A H9 H9 H 0 1 N N N -17.998 -28.511 6.563 6.113 -0.230 0.816 H9 O1A 25 O1A H10 H10 H 0 1 N N N -19.120 -29.449 5.520 6.165 -1.464 -0.466 H10 O1A 26 O1A H11 H11 H 0 1 N N N -18.070 -30.301 6.703 6.376 0.256 -0.876 H11 O1A 27 O1A H12 H12 H 0 1 N N N -18.076 -31.408 4.818 4.022 -2.308 0.126 H12 O1A 28 O1A H13 H13 H 0 1 N N N -16.361 -31.350 4.286 3.866 -1.129 1.450 H13 O1A 29 O1A H14 H14 H 0 1 N N N -17.791 -31.020 -1.715 -2.343 -1.510 -0.691 H14 O1A 30 O1A H15 H15 H 0 1 N N N -18.170 -31.110 0.747 0.088 -1.732 -0.382 H15 O1A 31 O1A H16 H16 H 0 1 N N N -18.845 -30.621 2.912 1.636 -1.905 0.721 H16 O1A 32 O1A H17 H17 H 0 1 N N N -17.314 -31.332 2.297 1.993 -1.394 -0.947 H17 O1A 33 O1A H18 H18 H 0 1 N N N -15.593 -29.170 3.248 2.275 0.989 -1.431 H18 O1A 34 O1A H19 H19 H 0 1 N N N -16.303 -27.631 2.653 2.118 2.169 -0.107 H19 O1A 35 O1A H20 H20 H 0 1 N N N -15.859 -28.273 -3.136 -4.147 1.519 -0.581 H20 O1A 36 # # 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 O1A O C9 DOUB N N 1 O1A C9 C10 SING N N 2 O1A C9 N2 SING N N 3 O1A N2 C8 SING N N 4 O1A C8 C11 DOUB Y N 5 O1A C8 C7 SING Y N 6 O1A C11 C12 SING Y N 7 O1A C7 C6 DOUB Y N 8 O1A C12 C5 DOUB Y N 9 O1A C6 C5 SING Y N 10 O1A C5 N1 SING N N 11 O1A N1 C2 SING N N 12 O1A N1 C3 SING N N 13 O1A C2 C1 SING N N 14 O1A C3 C4 SING N N 15 O1A C1 N SING N N 16 O1A C4 N SING N N 17 O1A N C SING N N 18 O1A C4 H1 SING N N 19 O1A C4 H2 SING N N 20 O1A C6 H3 SING N N 21 O1A C7 H4 SING N N 22 O1A C10 H5 SING N N 23 O1A C10 H6 SING N N 24 O1A C10 H7 SING N N 25 O1A C H9 SING N N 26 O1A C H10 SING N N 27 O1A C H11 SING N N 28 O1A C1 H12 SING N N 29 O1A C1 H13 SING N N 30 O1A C11 H14 SING N N 31 O1A C12 H15 SING N N 32 O1A C2 H16 SING N N 33 O1A C2 H17 SING N N 34 O1A C3 H18 SING N N 35 O1A C3 H19 SING N N 36 O1A N2 H20 SING N N 37 # # 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 O1A SMILES ACDLabs 12.01 "N1(CCN(CC1)C)c2ccc(cc2)NC(C)=O" O1A InChI InChI 1.03 "InChI=1S/C13H19N3O/c1-11(17)14-12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)" O1A InChIKey InChI 1.03 QAEVFGOUSCYAPU-UHFFFAOYSA-N O1A SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC(C)=O)cc2" O1A SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC(C)=O)cc2" O1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)N2CCN(CC2)C" O1A SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)N2CCN(CC2)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 O1A "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide" O1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(4-methylpiperazin-1-yl)phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O1A "Create component" 2019-06-04 RCSB O1A "Initial release" 2019-08-21 RCSB ##