data_S5J # _chem_comp.id S5J _chem_comp.name "2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2020-03-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 231.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S5J _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 5RAQ _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 S5J N1 N1 N 0 1 N N N -20.173 92.775 141.224 2.678 0.051 0.452 N1 S5J 1 S5J C4 C1 C 0 1 Y N N -16.207 92.925 136.032 -2.889 -2.310 0.075 C4 S5J 2 S5J C5 C2 C 0 1 Y N N -17.142 92.826 137.059 -1.617 -1.774 0.153 C5 S5J 3 S5J C6 C3 C 0 1 Y N N -16.994 93.562 138.266 -1.436 -0.403 0.048 C6 S5J 4 S5J C7 C4 C 0 1 N N N -18.813 94.410 139.872 0.446 -0.099 1.448 C7 S5J 5 S5J C8 C5 C 0 1 N N N -19.365 94.091 141.303 1.816 0.580 1.519 C8 S5J 6 S5J C10 C6 C 0 1 N N N -18.664 91.991 139.362 0.712 -0.386 -0.941 C10 S5J 7 S5J N N2 N 0 1 N N N -18.018 93.312 139.289 -0.149 0.142 0.126 N S5J 8 S5J C C7 C 0 1 N N N -14.715 96.059 139.760 -3.541 2.567 -0.425 C S5J 9 S5J O O1 O 0 1 N N N -15.798 95.153 139.554 -2.366 1.776 -0.239 O S5J 10 S5J C1 C8 C 0 1 Y N N -15.863 94.421 138.384 -2.538 0.430 -0.135 C1 S5J 11 S5J C11 C9 C 0 1 N N N -20.835 92.452 142.594 4.028 0.623 0.534 C11 S5J 12 S5J C12 C10 C 0 1 N N N -19.829 91.956 143.533 4.923 -0.097 -0.386 C12 S5J 13 S5J C2 C11 C 0 1 Y N N -14.920 94.498 137.335 -3.809 -0.115 -0.212 C2 S5J 14 S5J C3 C12 C 0 1 Y N N -15.105 93.752 136.170 -3.982 -1.483 -0.106 C3 S5J 15 S5J C9 C13 C 0 1 N N N -19.259 91.629 140.742 2.082 0.292 -0.870 C9 S5J 16 S5J N2 N3 N 0 1 N N N -18.877 91.582 144.123 5.613 -0.654 -1.096 N2 S5J 17 S5J H2 H2 H 0 1 N N N -16.342 92.355 135.125 -3.029 -3.378 0.152 H2 S5J 18 S5J H3 H3 H 0 1 N N N -17.997 92.177 136.936 -0.766 -2.422 0.295 H3 S5J 19 S5J H4 H4 H 0 1 N N N -18.176 95.305 139.936 0.563 -1.171 1.604 H4 S5J 20 S5J H5 H5 H 0 1 N N N -19.666 94.613 139.207 -0.204 0.313 2.220 H5 S5J 21 S5J H6 H6 H 0 1 N N N -18.529 93.973 142.008 2.272 0.378 2.488 H6 S5J 22 S5J H7 H7 H 0 1 N N N -20.017 94.909 141.642 1.696 1.656 1.390 H7 S5J 23 S5J H8 H8 H 0 1 N N N -19.478 91.968 138.623 0.832 -1.462 -0.812 H8 S5J 24 S5J H9 H9 H 0 1 N N N -17.913 91.230 139.104 0.257 -0.185 -1.910 H9 S5J 25 S5J H10 H10 H 0 1 N N N -14.828 96.550 140.738 -3.263 3.619 -0.492 H10 S5J 26 S5J H11 H11 H 0 1 N N N -13.765 95.506 139.735 -4.041 2.264 -1.345 H11 S5J 27 S5J H12 H12 H 0 1 N N N -14.718 96.820 138.966 -4.214 2.422 0.419 H12 S5J 28 S5J H13 H13 H 0 1 N N N -21.294 93.365 143.001 3.993 1.677 0.256 H13 S5J 29 S5J H14 H14 H 0 1 N N N -21.610 91.684 142.452 4.402 0.528 1.553 H14 S5J 30 S5J H15 H15 H 0 1 N N N -14.054 95.136 137.435 -4.664 0.529 -0.354 H15 S5J 31 S5J H16 H16 H 0 1 N N N -14.383 93.820 135.370 -4.974 -1.906 -0.167 H16 S5J 32 S5J H17 H17 H 0 1 N N N -19.846 90.703 140.657 1.966 1.365 -1.026 H17 S5J 33 S5J H18 H18 H 0 1 N N N -18.444 91.481 141.466 2.732 -0.119 -1.642 H18 S5J 34 # # 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 S5J C4 C3 DOUB Y N 1 S5J C4 C5 SING Y N 2 S5J C3 C2 SING Y N 3 S5J C5 C6 DOUB Y N 4 S5J C2 C1 DOUB Y N 5 S5J C6 C1 SING Y N 6 S5J C6 N SING N N 7 S5J C1 O SING N N 8 S5J N C10 SING N N 9 S5J N C7 SING N N 10 S5J C10 C9 SING N N 11 S5J O C SING N N 12 S5J C7 C8 SING N N 13 S5J C9 N1 SING N N 14 S5J N1 C8 SING N N 15 S5J N1 C11 SING N N 16 S5J C11 C12 SING N N 17 S5J C12 N2 TRIP N N 18 S5J C4 H2 SING N N 19 S5J C5 H3 SING N N 20 S5J C7 H4 SING N N 21 S5J C7 H5 SING N N 22 S5J C8 H6 SING N N 23 S5J C8 H7 SING N N 24 S5J C10 H8 SING N N 25 S5J C10 H9 SING N N 26 S5J C H10 SING N N 27 S5J C H11 SING N N 28 S5J C H12 SING N N 29 S5J C11 H13 SING N N 30 S5J C11 H14 SING N N 31 S5J C2 H15 SING N N 32 S5J C3 H16 SING N N 33 S5J C9 H17 SING N N 34 S5J C9 H18 SING N N 35 # # 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 S5J InChI InChI 1.03 "InChI=1S/C13H17N3O/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3" S5J InChIKey InChI 1.03 CMNAMTJQXKKSGP-UHFFFAOYSA-N S5J SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1N2CCN(CC2)CC#N" S5J SMILES CACTVS 3.385 "COc1ccccc1N2CCN(CC2)CC#N" S5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1N2CCN(CC2)CC#N" S5J SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1N2CCN(CC2)CC#N" # _pdbx_chem_comp_identifier.comp_id S5J _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[4-(2-methoxyphenyl)piperazin-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 S5J "Create component" 2020-03-04 RCSB S5J "Modify model coordinates code" 2020-03-06 RCSB S5J "Initial release" 2020-04-22 RCSB ##