data_PZE # _chem_comp.id PZE _chem_comp.name piperazine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 86.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZE _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 3QF1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PZE N7 N7 N 0 1 N N N 5.748 3.048 28.132 -0.000 -1.407 0.217 N7 PZE 1 PZE C8 C8 C 0 1 N N N 5.199 1.888 28.930 -1.210 -0.721 -0.257 C8 PZE 2 PZE C9 C9 C 0 1 N N N 4.557 2.401 30.306 -1.210 0.721 0.257 C9 PZE 3 PZE N10 N10 N 0 1 N N N 3.866 3.729 30.071 0.000 1.407 -0.217 N10 PZE 4 PZE C11 C11 C 0 1 N N N 4.477 4.793 29.235 1.210 0.721 0.257 C11 PZE 5 PZE C12 C12 C 0 1 N N N 4.900 4.191 27.827 1.210 -0.721 -0.257 C12 PZE 6 PZE HN7 HN7 H 0 1 N N N 6.518 3.407 28.660 -0.000 -1.487 1.223 HN7 PZE 7 PZE H8 H8 H 0 1 N N N 4.423 1.380 28.339 -1.224 -0.718 -1.347 H8 PZE 8 PZE H8A H8A H 0 1 N N N 6.017 1.187 29.154 -2.093 -1.240 0.117 H8A PZE 9 PZE H9 H9 H 0 1 N N N 3.825 1.664 30.668 -2.092 1.240 -0.117 H9 PZE 10 PZE H9A H9A H 0 1 N N N 5.350 2.527 31.058 -1.224 0.719 1.347 H9A PZE 11 PZE HN10 HN10 H 0 0 N N N 2.998 3.505 29.627 0.000 1.487 -1.223 HN10 PZE 12 PZE H11 H11 H 0 1 N N N 3.747 5.602 29.082 2.093 1.240 -0.117 H11 PZE 13 PZE H11A H11A H 0 0 N N N 5.367 5.192 29.744 1.224 0.718 1.347 H11A PZE 14 PZE H12 H12 H 0 1 N N N 5.448 4.936 27.232 2.092 -1.240 0.117 H12 PZE 15 PZE H12A H12A H 0 0 N N N 4.015 3.879 27.253 1.224 -0.719 -1.347 H12A PZE 16 # 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 PZE N7 C8 SING N N 1 PZE N7 C12 SING N N 2 PZE C8 C9 SING N N 3 PZE C9 N10 SING N N 4 PZE N10 C11 SING N N 5 PZE C11 C12 SING N N 6 PZE N7 HN7 SING N N 7 PZE C8 H8 SING N N 8 PZE C8 H8A SING N N 9 PZE C9 H9 SING N N 10 PZE C9 H9A SING N N 11 PZE N10 HN10 SING N N 12 PZE C11 H11 SING N N 13 PZE C11 H11A SING N N 14 PZE C12 H12 SING N N 15 PZE C12 H12A SING N N 16 # 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 PZE SMILES ACDLabs 12.01 N1CCNCC1 PZE SMILES_CANONICAL CACTVS 3.370 C1CNCCN1 PZE SMILES CACTVS 3.370 C1CNCCN1 PZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C1CNCCN1 PZE SMILES "OpenEye OEToolkits" 1.7.0 C1CNCCN1 PZE InChI InChI 1.03 InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 PZE InChIKey InChI 1.03 GLUUGHFHXGJENI-UHFFFAOYSA-N # 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 PZE "SYSTEMATIC NAME" ACDLabs 12.01 piperazine PZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 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 PZE "Create component" 2011-02-01 PDBJ PZE "Modify descriptor" 2011-06-04 RCSB #