data_O3J # _chem_comp.id O3J _chem_comp.name "1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-06 _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 246.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O3J _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 5QSW _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 O3J N1 N1 N 0 1 N N N -118.402 10.271 -39.179 1.116 0.790 -0.027 N1 O3J 1 O3J C4 C1 C 0 1 N N N -117.426 9.159 -38.879 -0.086 1.291 0.653 C4 O3J 2 O3J C5 C2 C 0 1 N N N -117.327 8.404 -40.196 -1.315 0.541 0.135 C5 O3J 3 O3J C6 C3 C 0 1 N N N -115.937 7.821 -40.427 -2.566 1.063 0.844 C6 O3J 4 O3J C7 C4 C 0 1 Y N N -115.005 8.767 -41.118 -3.777 0.324 0.334 C7 O3J 5 O3J C8 C5 C 0 1 Y N N -115.476 9.647 -42.083 -4.470 0.807 -0.760 C8 O3J 6 O3J C10 C6 C 0 1 Y N N -113.290 10.634 -42.259 -5.991 -1.036 -0.609 C10 O3J 7 O3J C13 C7 C 0 1 N N N -117.914 11.519 -38.543 1.377 -0.611 0.329 C13 O3J 8 O3J N N2 N 0 1 N N N -119.066 10.732 -36.449 3.677 -0.247 -0.394 N O3J 9 O3J C C8 C 0 1 N N N -120.630 10.427 -34.554 6.089 0.196 -0.069 C O3J 10 O3J O O1 O 0 1 N N N -118.970 12.120 -34.659 5.037 -1.902 0.182 O O3J 11 O3J C1 C9 C 0 1 N N N -119.503 11.162 -35.209 4.897 -0.727 -0.084 C1 O3J 12 O3J C11 C10 C 0 1 Y N N -112.810 9.725 -41.296 -5.301 -1.515 0.489 C11 O3J 13 O3J C12 C11 C 0 1 Y N N -113.671 8.793 -40.732 -4.190 -0.838 0.957 C12 O3J 14 O3J C14 C12 C 0 1 N N N -117.824 11.311 -37.022 2.524 -1.149 -0.534 C14 O3J 15 O3J C2 C13 C 0 1 N N N -119.678 9.636 -37.219 3.463 1.194 -0.601 C2 O3J 16 O3J C3 C14 C 0 1 N N N -119.801 10.028 -38.714 2.279 1.639 0.265 C3 O3J 17 O3J C9 C15 C 0 1 Y N N -114.630 10.585 -42.647 -5.578 0.127 -1.231 C9 O3J 18 O3J H2 H2 H 0 1 N N N -117.808 8.506 -38.080 0.012 1.131 1.727 H2 O3J 19 O3J H3 H3 H 0 1 N N N -116.447 9.565 -38.584 -0.199 2.356 0.453 H3 O3J 20 O3J H4 H4 H 0 1 N N N -117.561 9.096 -41.019 -1.412 0.701 -0.938 H4 O3J 21 O3J H5 H5 H 0 1 N N N -118.058 7.582 -40.188 -1.201 -0.524 0.335 H5 O3J 22 O3J H6 H6 H 0 1 N N N -116.036 6.916 -41.044 -2.469 0.903 1.918 H6 O3J 23 O3J H7 H7 H 0 1 N N N -115.504 7.554 -39.452 -2.680 2.128 0.644 H7 O3J 24 O3J H8 H8 H 0 1 N N N -116.509 9.599 -42.395 -4.147 1.715 -1.247 H8 O3J 25 O3J H9 H9 H 0 1 N N N -112.625 11.365 -42.695 -6.859 -1.565 -0.974 H9 O3J 26 O3J H10 H10 H 0 1 N N N -116.919 11.769 -38.939 1.653 -0.674 1.381 H10 O3J 27 O3J H11 H11 H 0 1 N N N -118.612 12.340 -38.761 0.480 -1.204 0.152 H11 O3J 28 O3J H12 H12 H 0 1 N N N -120.850 10.886 -33.579 5.758 1.219 -0.247 H12 O3J 29 O3J H13 H13 H 0 1 N N N -121.523 10.480 -35.194 6.582 0.137 0.901 H13 O3J 30 O3J H14 H14 H 0 1 N N N -120.346 9.374 -34.408 6.788 -0.101 -0.850 H14 O3J 31 O3J H15 H15 H 0 1 N N N -111.773 9.753 -40.996 -5.629 -2.419 0.981 H15 O3J 32 O3J H16 H16 H 0 1 N N N -113.305 8.092 -39.997 -3.646 -1.218 1.809 H16 O3J 33 O3J H17 H17 H 0 1 N N N -116.987 10.630 -36.809 2.798 -2.149 -0.197 H17 O3J 34 O3J H18 H18 H 0 1 N N N -117.636 12.284 -36.544 2.211 -1.184 -1.578 H18 O3J 35 O3J H19 H19 H 0 1 N N N -120.680 9.425 -36.816 4.357 1.743 -0.308 H19 O3J 36 O3J H20 H20 H 0 1 N N N -119.051 8.737 -37.131 3.244 1.384 -1.651 H20 O3J 37 O3J H21 H21 H 0 1 N N N -120.407 10.940 -38.824 2.036 2.678 0.041 H21 O3J 38 O3J H22 H22 H 0 1 N N N -120.261 9.211 -39.289 2.543 1.545 1.318 H22 O3J 39 O3J H23 H23 H 0 1 N N N -115.005 11.278 -43.386 -6.117 0.501 -2.089 H23 O3J 40 # # 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 O3J C9 C10 DOUB Y N 1 O3J C9 C8 SING Y N 2 O3J C10 C11 SING Y N 3 O3J C8 C7 DOUB Y N 4 O3J C11 C12 DOUB Y N 5 O3J C7 C12 SING Y N 6 O3J C7 C6 SING N N 7 O3J C6 C5 SING N N 8 O3J C5 C4 SING N N 9 O3J N1 C4 SING N N 10 O3J N1 C3 SING N N 11 O3J N1 C13 SING N N 12 O3J C3 C2 SING N N 13 O3J C13 C14 SING N N 14 O3J C2 N SING N N 15 O3J C14 N SING N N 16 O3J N C1 SING N N 17 O3J C1 O DOUB N N 18 O3J C1 C SING N N 19 O3J C4 H2 SING N N 20 O3J C4 H3 SING N N 21 O3J C5 H4 SING N N 22 O3J C5 H5 SING N N 23 O3J C6 H6 SING N N 24 O3J C6 H7 SING N N 25 O3J C8 H8 SING N N 26 O3J C10 H9 SING N N 27 O3J C13 H10 SING N N 28 O3J C13 H11 SING N N 29 O3J C H12 SING N N 30 O3J C H13 SING N N 31 O3J C H14 SING N N 32 O3J C11 H15 SING N N 33 O3J C12 H16 SING N N 34 O3J C14 H17 SING N N 35 O3J C14 H18 SING N N 36 O3J C2 H19 SING N N 37 O3J C2 H20 SING N N 38 O3J C3 H21 SING N N 39 O3J C3 H22 SING N N 40 O3J C9 H23 SING N N 41 # # 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 O3J SMILES ACDLabs 12.01 "N2(CCCc1ccccc1)CCN(C(C)=O)CC2" O3J InChI InChI 1.03 "InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3" O3J InChIKey InChI 1.03 XQYKCRQRBYLELO-UHFFFAOYSA-N O3J SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CCCc2ccccc2)CC1" O3J SMILES CACTVS 3.385 "CC(=O)N1CCN(CCCc2ccccc2)CC1" O3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)CCCc2ccccc2" O3J SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)CCCc2ccccc2" # # 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 O3J "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one" O3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O3J "Create component" 2019-06-06 RCSB O3J "Initial release" 2019-08-21 RCSB ##