data_NZD # _chem_comp.id NZD _chem_comp.name 4-methyl-N-phenylpiperazine-1-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 219.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZD _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 5QRY _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 NZD N1 N1 N 0 1 N N N 24.279 6.531 22.650 4.001 0.248 -0.016 N1 NZD 1 NZD N3 N2 N 0 1 N N N 28.869 6.166 20.967 -0.892 0.642 -0.037 N3 NZD 2 NZD C4 C1 C 0 1 N N N 26.078 4.859 23.024 1.801 1.263 -0.376 C4 NZD 3 NZD C5 C2 C 0 1 N N N 24.630 5.105 22.649 3.053 1.241 0.508 C5 NZD 4 NZD C6 C3 C 0 1 N N N 28.077 5.250 21.614 -0.021 -0.371 -0.219 C6 NZD 5 NZD C7 C4 C 0 1 Y N N 30.095 5.816 20.355 -2.263 0.378 0.053 C7 NZD 6 NZD C8 C5 C 0 1 Y N N 31.289 6.381 20.772 -3.184 1.361 -0.286 C8 NZD 7 NZD C10 C6 C 0 1 Y N N 32.480 5.048 19.177 -4.975 -0.143 0.230 C10 NZD 8 NZD C1 C7 C 0 1 N N N 23.025 6.796 23.361 5.282 0.316 0.699 C1 NZD 9 NZD C11 C8 C 0 1 Y N N 31.301 4.468 18.779 -4.060 -1.127 0.557 C11 NZD 10 NZD C12 C9 C 0 1 Y N N 30.105 4.848 19.362 -2.706 -0.868 0.475 C12 NZD 11 NZD C2 C10 C 0 1 N N N 25.375 7.347 23.176 3.438 -1.107 0.040 C2 NZD 12 NZD C3 C11 C 0 1 N N N 26.634 7.147 22.362 2.202 -1.181 -0.863 C3 NZD 13 NZD C9 C12 C 0 1 Y N N 32.476 5.999 20.171 -4.537 1.097 -0.197 C9 NZD 14 NZD N2 N3 N 0 1 N N N 26.990 5.731 22.282 1.275 -0.107 -0.476 N2 NZD 15 NZD O1 O1 O 0 1 N N N 28.362 4.045 21.592 -0.406 -1.522 -0.153 O1 NZD 16 NZD H2 H2 H 0 1 N N N 28.567 7.118 20.927 -0.568 1.554 0.032 H2 NZD 17 NZD H3 H3 H 0 1 N N N 26.329 3.811 22.803 1.048 1.912 0.072 H3 NZD 18 NZD H4 H4 H 0 1 N N N 26.203 5.047 24.101 2.060 1.632 -1.368 H4 NZD 19 NZD H5 H5 H 0 1 N N N 23.986 4.583 23.372 2.773 0.974 1.528 H5 NZD 20 NZD H6 H6 H 0 1 N N N 24.454 4.700 21.642 3.518 2.226 0.504 H6 NZD 21 NZD H7 H7 H 0 1 N N N 31.294 7.117 21.563 -2.843 2.330 -0.619 H7 NZD 22 NZD H8 H8 H 0 1 N N N 33.410 4.758 18.710 -6.033 -0.347 0.299 H8 NZD 23 NZD H9 H9 H 0 1 N N N 22.808 7.874 23.333 5.990 -0.375 0.241 H9 NZD 24 NZD H10 H10 H 0 1 N N N 22.206 6.244 22.877 5.677 1.331 0.642 H10 NZD 25 NZD H11 H11 H 0 1 N N N 23.120 6.468 24.407 5.131 0.043 1.743 H11 NZD 26 NZD H12 H12 H 0 1 N N N 31.307 3.712 18.008 -4.405 -2.095 0.890 H12 NZD 27 NZD H13 H13 H 0 1 N N N 29.180 4.391 19.044 -1.992 -1.635 0.739 H13 NZD 28 NZD H14 H14 H 0 1 N N N 25.571 7.058 24.219 4.183 -1.825 -0.304 H14 NZD 29 NZD H15 H15 H 0 1 N N N 25.085 8.408 23.137 3.154 -1.341 1.066 H15 NZD 30 NZD H16 H16 H 0 1 N N N 27.459 7.699 22.836 2.500 -1.050 -1.903 H16 NZD 31 NZD H17 H17 H 0 1 N N N 26.470 7.534 21.346 1.716 -2.149 -0.740 H17 NZD 32 NZD H18 H18 H 0 1 N N N 33.405 6.451 20.485 -5.254 1.864 -0.451 H18 NZD 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 NZD C11 C10 DOUB Y N 1 NZD C11 C12 SING Y N 2 NZD C10 C9 SING Y N 3 NZD C12 C7 DOUB Y N 4 NZD C9 C8 DOUB Y N 5 NZD C7 C8 SING Y N 6 NZD C7 N3 SING N N 7 NZD N3 C6 SING N N 8 NZD O1 C6 DOUB N N 9 NZD C6 N2 SING N N 10 NZD N2 C3 SING N N 11 NZD N2 C4 SING N N 12 NZD C3 C2 SING N N 13 NZD C5 N1 SING N N 14 NZD C5 C4 SING N N 15 NZD N1 C2 SING N N 16 NZD N1 C1 SING N N 17 NZD N3 H2 SING N N 18 NZD C4 H3 SING N N 19 NZD C4 H4 SING N N 20 NZD C5 H5 SING N N 21 NZD C5 H6 SING N N 22 NZD C8 H7 SING N N 23 NZD C10 H8 SING N N 24 NZD C1 H9 SING N N 25 NZD C1 H10 SING N N 26 NZD C1 H11 SING N N 27 NZD C11 H12 SING N N 28 NZD C12 H13 SING N N 29 NZD C2 H14 SING N N 30 NZD C2 H15 SING N N 31 NZD C3 H16 SING N N 32 NZD C3 H17 SING N N 33 NZD C9 H18 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 NZD SMILES ACDLabs 12.01 "N1(CCN(CC1)C(Nc2ccccc2)=O)C" NZD InChI InChI 1.03 "InChI=1S/C12H17N3O/c1-14-7-9-15(10-8-14)12(16)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,16)" NZD InChIKey InChI 1.03 SXNAOFHNRSEHNL-UHFFFAOYSA-N NZD SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)Nc2ccccc2" NZD SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)Nc2ccccc2" NZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)Nc2ccccc2" NZD SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)Nc2ccccc2" # # 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 NZD "SYSTEMATIC NAME" ACDLabs 12.01 4-methyl-N-phenylpiperazine-1-carboxamide NZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-~{N}-phenyl-piperazine-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NZD "Create component" 2019-05-29 RCSB NZD "Initial release" 2019-07-10 RCSB ##