data_U0Y # _chem_comp.id U0Y _chem_comp.name "1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-08 _chem_comp.pdbx_modified_date 2020-04-10 _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 246.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U0Y _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 5RGL _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 U0Y N1 N1 N 0 1 N N N 7.357 -3.416 21.672 -2.843 0.284 0.375 N1 U0Y 1 U0Y C4 C1 C 0 1 Y N N 5.279 -2.203 26.083 1.890 -0.648 -0.112 C4 U0Y 2 U0Y C5 C2 C 0 1 Y N N 4.248 -1.407 25.618 2.078 0.445 -0.959 C5 U0Y 3 U0Y C6 C3 C 0 1 Y N N 2.979 -1.519 26.158 3.214 1.219 -0.840 C6 U0Y 4 U0Y C7 C4 C 0 1 N N N 6.647 -2.081 25.473 0.679 -1.486 -0.238 C7 U0Y 5 U0Y C8 C5 C 0 1 N N N 7.964 -1.785 23.399 -1.746 -1.720 -0.479 C8 U0Y 6 U0Y C10 C6 C 0 1 N N N 6.219 -3.869 22.463 -1.620 1.097 0.416 C10 U0Y 7 U0Y C13 C7 C 0 1 N N N 8.665 -2.958 19.688 -4.158 2.363 0.112 C13 U0Y 8 U0Y N N2 N 0 1 N N N 6.761 -2.177 24.135 -0.522 -0.908 -0.438 N U0Y 9 U0Y C C8 C 0 1 N N N 1.325 -2.534 27.751 5.404 1.764 0.241 C U0Y 10 U0Y O O1 O 0 1 N N N 7.614 -1.884 26.202 0.766 -2.696 -0.161 O U0Y 11 U0Y C1 C9 C 0 1 Y N N 2.707 -2.424 27.170 4.166 0.914 0.116 C1 U0Y 12 U0Y C11 C10 C 0 1 N N N 5.699 -2.708 23.278 -0.631 0.547 -0.620 C11 U0Y 13 U0Y C12 C11 C 0 1 N N N 7.385 -3.427 20.325 -4.044 0.862 0.170 C12 U0Y 14 U0Y C2 C12 C 0 1 Y N N 3.745 -3.220 27.624 3.986 -0.168 0.959 C2 U0Y 15 U0Y C3 C13 C 0 1 Y N N 5.018 -3.118 27.089 2.855 -0.950 0.851 C3 U0Y 16 U0Y C9 C14 C 0 1 N N N 8.448 -2.912 22.511 -2.734 -1.170 0.557 C9 U0Y 17 U0Y O1 O2 O 0 1 N N N 6.429 -3.776 19.644 -5.032 0.173 0.031 O1 U0Y 18 U0Y H5 H1 H 0 1 N N N 4.435 -0.694 24.829 1.336 0.684 -1.707 H5 U0Y 19 U0Y H6 H2 H 0 1 N N N 2.186 -0.889 25.783 3.360 2.066 -1.495 H6 U0Y 20 U0Y H8 H3 H 0 1 N N N 7.734 -0.909 22.775 -2.189 -1.665 -1.473 H8 U0Y 21 U0Y H7 H4 H 0 1 N N N 8.757 -1.527 24.117 -1.505 -2.757 -0.243 H7 U0Y 22 U0Y H12 H5 H 0 1 N N N 5.426 -4.235 21.794 -1.860 2.133 0.177 H12 U0Y 23 U0Y H11 H6 H 0 1 N N N 6.536 -4.680 23.135 -1.176 1.041 1.410 H11 U0Y 24 U0Y H17 H7 H 0 1 N N N 8.565 -2.993 18.593 -3.193 2.810 0.354 H17 U0Y 25 U0Y H15 H8 H 0 1 N N N 8.875 -1.925 20.004 -4.458 2.667 -0.890 H15 U0Y 26 U0Y H16 H9 H 0 1 N N N 9.492 -3.612 20.002 -4.904 2.699 0.832 H16 U0Y 27 U0Y H2 H10 H 0 1 N N N 1.228 -1.842 28.601 5.219 2.575 0.945 H2 U0Y 28 U0Y H H11 H 0 1 N N N 0.582 -2.276 26.982 6.231 1.151 0.600 H U0Y 29 U0Y H1 H12 H 0 1 N N N 1.153 -3.564 28.095 5.658 2.181 -0.734 H1 U0Y 30 U0Y H14 H13 H 0 1 N N N 5.349 -1.916 22.600 -0.995 0.764 -1.624 H14 U0Y 31 U0Y H13 H14 H 0 1 N N N 4.863 -3.050 23.905 0.345 1.008 -0.475 H13 U0Y 32 U0Y H3 H15 H 0 1 N N N 3.558 -3.935 28.411 4.733 -0.401 1.704 H3 U0Y 33 U0Y H4 H16 H 0 1 N N N 5.810 -3.754 27.457 2.715 -1.795 1.510 H4 U0Y 34 U0Y H10 H17 H 0 1 N N N 9.258 -2.541 21.866 -2.370 -1.387 1.561 H10 U0Y 35 U0Y H9 H18 H 0 1 N N N 8.827 -3.731 23.141 -3.711 -1.631 0.411 H9 U0Y 36 # # 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 U0Y C1 C SING N N 1 U0Y C2 C1 SING Y N 2 U0Y C3 C2 DOUB Y N 3 U0Y C4 C3 SING Y N 4 U0Y C4 C5 DOUB Y N 5 U0Y C5 C6 SING Y N 6 U0Y C6 C1 DOUB Y N 7 U0Y C7 C4 SING N N 8 U0Y C7 O DOUB N N 9 U0Y N C7 SING N N 10 U0Y C8 N SING N N 11 U0Y C9 C8 SING N N 12 U0Y N1 C9 SING N N 13 U0Y N1 C10 SING N N 14 U0Y C10 C11 SING N N 15 U0Y C11 N SING N N 16 U0Y C12 N1 SING N N 17 U0Y C12 O1 DOUB N N 18 U0Y C13 C12 SING N N 19 U0Y C5 H5 SING N N 20 U0Y C6 H6 SING N N 21 U0Y C8 H8 SING N N 22 U0Y C8 H7 SING N N 23 U0Y C10 H12 SING N N 24 U0Y C10 H11 SING N N 25 U0Y C13 H17 SING N N 26 U0Y C13 H15 SING N N 27 U0Y C13 H16 SING N N 28 U0Y C H2 SING N N 29 U0Y C H SING N N 30 U0Y C H1 SING N N 31 U0Y C11 H14 SING N N 32 U0Y C11 H13 SING N N 33 U0Y C2 H3 SING N N 34 U0Y C3 H4 SING N N 35 U0Y C9 H10 SING N N 36 U0Y C9 H9 SING N N 37 # # 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 U0Y SMILES ACDLabs 12.01 "N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O" U0Y InChI InChI 1.03 "InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3" U0Y InChIKey InChI 1.03 DRKSMECTOWRXKP-UHFFFAOYSA-N U0Y SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)c2ccc(C)cc2" U0Y SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)c2ccc(C)cc2" U0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C" U0Y SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C" # # 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 U0Y "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one" U0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(4-methylphenyl)carbonylpiperazin-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 U0Y "Create component" 2020-04-08 RCSB U0Y "Initial release" 2020-04-15 RCSB ##