data_A6Z # _chem_comp.id A6Z _chem_comp.name "2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 236.721 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A6Z _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 5OS0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A6Z C12 C1 C 0 1 N N N -11.661 10.388 -13.477 -5.294 -0.043 0.153 C12 A6Z 1 A6Z C11 C2 C 0 1 N N N -11.719 10.212 -15.008 -4.313 1.031 -0.069 C11 A6Z 2 A6Z C10 C3 C 0 1 N N N -12.927 13.285 -16.692 -0.601 1.128 0.476 C10 A6Z 3 A6Z C9 C4 C 0 1 N N N -12.835 12.017 -15.838 -2.002 1.639 0.135 C9 A6Z 4 A6Z C8 C5 C 0 1 N N N -10.715 11.422 -16.701 -2.604 -0.525 -0.709 C8 A6Z 5 A6Z C7 C6 C 0 1 N N N -10.599 12.699 -17.477 -1.208 -1.055 -0.374 C7 A6Z 6 A6Z C4 C7 C 0 1 Y N N -10.016 15.177 -18.198 2.126 0.478 -0.231 C4 A6Z 7 A6Z C5 C8 C 0 1 Y N N -9.667 16.363 -18.801 3.408 0.024 0.019 C5 A6Z 8 A6Z C6 C9 C 0 1 Y N N -10.759 17.357 -19.243 3.627 -1.314 0.295 C6 A6Z 9 A6Z C3 C10 C 0 1 Y N N -11.474 14.846 -17.956 1.059 -0.410 -0.205 C3 A6Z 10 A6Z C2 C11 C 0 1 Y N N -12.468 15.723 -18.360 1.284 -1.753 0.068 C2 A6Z 11 A6Z C1 C12 C 0 1 Y N N -12.086 17.053 -19.033 2.566 -2.200 0.322 C1 A6Z 12 A6Z CL1 CL1 CL 0 0 N N N -7.986 16.623 -19.011 4.743 1.133 -0.014 CL1 A6Z 13 A6Z N1 N1 N 0 1 N N N -11.713 13.595 -17.340 -0.238 0.047 -0.451 N1 A6Z 14 A6Z N2 N2 N 1 1 N N N -11.543 11.530 -15.564 -2.966 0.536 0.241 N2 A6Z 15 A6Z N3 N3 N 0 1 N N N -11.734 10.477 -12.334 -6.051 -0.873 0.325 N3 A6Z 16 A6Z H1 H1 H 0 1 N N N -12.692 9.797 -15.309 -4.353 1.349 -1.111 H1 A6Z 17 A6Z H2 H2 H 0 1 N N N -10.914 9.543 -15.347 -4.547 1.877 0.578 H2 A6Z 18 A6Z H3 H3 H 0 1 N N N -13.204 14.128 -16.042 0.117 1.943 0.383 H3 A6Z 19 A6Z H4 H4 H 0 1 N N N -13.706 13.139 -17.455 -0.590 0.749 1.498 H4 A6Z 20 A6Z H5 H5 H 0 1 N N N -13.323 12.228 -14.875 -2.279 2.431 0.830 H5 A6Z 21 A6Z H6 H6 H 0 1 N N N -13.386 11.222 -16.362 -2.008 2.030 -0.883 H6 A6Z 22 A6Z H7 H7 H 0 1 N N N -11.131 10.648 -17.363 -2.607 -0.123 -1.722 H7 A6Z 23 A6Z H8 H8 H 0 1 N N N -9.709 11.121 -16.372 -3.327 -1.338 -0.638 H8 A6Z 24 A6Z H9 H9 H 0 1 N N N -10.496 12.443 -18.542 -1.208 -1.470 0.634 H9 A6Z 25 A6Z H10 H10 H 0 1 N N N -9.694 13.224 -17.137 -0.933 -1.832 -1.088 H10 A6Z 26 A6Z H11 H11 H 0 1 N N N -9.248 14.480 -17.896 1.955 1.524 -0.442 H11 A6Z 27 A6Z H12 H12 H 0 1 N N N -10.485 18.289 -19.716 4.628 -1.668 0.491 H12 A6Z 28 A6Z H13 H13 H 0 1 N N N -13.507 15.474 -18.203 0.456 -2.446 0.089 H13 A6Z 29 A6Z H14 H14 H 0 1 N N N -12.856 17.746 -19.340 2.740 -3.244 0.538 H14 A6Z 30 A6Z H15 H15 H 0 1 N N N -11.102 12.116 -14.884 -2.951 0.166 1.179 H15 A6Z 31 # 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 A6Z C6 C1 DOUB Y N 1 A6Z C6 C5 SING Y N 2 A6Z C1 C2 SING Y N 3 A6Z CL1 C5 SING N N 4 A6Z C5 C4 DOUB Y N 5 A6Z C2 C3 DOUB Y N 6 A6Z C4 C3 SING Y N 7 A6Z C3 N1 SING N N 8 A6Z C7 N1 SING N N 9 A6Z C7 C8 SING N N 10 A6Z N1 C10 SING N N 11 A6Z C8 N2 SING N N 12 A6Z C10 C9 SING N N 13 A6Z C9 N2 SING N N 14 A6Z N2 C11 SING N N 15 A6Z C11 C12 SING N N 16 A6Z C12 N3 TRIP N N 17 A6Z C11 H1 SING N N 18 A6Z C11 H2 SING N N 19 A6Z C10 H3 SING N N 20 A6Z C10 H4 SING N N 21 A6Z C9 H5 SING N N 22 A6Z C9 H6 SING N N 23 A6Z C8 H7 SING N N 24 A6Z C8 H8 SING N N 25 A6Z C7 H9 SING N N 26 A6Z C7 H10 SING N N 27 A6Z C4 H11 SING N N 28 A6Z C6 H12 SING N N 29 A6Z C2 H13 SING N N 30 A6Z C1 H14 SING N N 31 A6Z N2 H15 SING N N 32 # 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 A6Z InChI InChI 1.03 "InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1" A6Z InChIKey InChI 1.03 BIGOTGAMVFQWPQ-UHFFFAOYSA-O A6Z SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)N2CC[NH+](CC2)CC#N" A6Z SMILES CACTVS 3.385 "Clc1cccc(c1)N2CC[NH+](CC2)CC#N" A6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N" A6Z SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#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 A6Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A6Z "Create component" 2017-08-16 EBI A6Z "Initial release" 2017-11-01 RCSB #