data_O7P # _chem_comp.id O7P _chem_comp.name "2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-17 _chem_comp.pdbx_modified_date 2020-05-15 _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 363.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7P _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 6PC9 _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 O7P C01 C1 C 0 1 N N N 10.607 5.978 10.516 6.602 -1.568 1.700 C01 O7P 1 O7P C02 C2 C 0 1 Y N N 9.899 7.030 11.379 5.845 -0.629 0.797 C02 O7P 2 O7P C03 C3 C 0 1 Y N N 10.599 8.026 12.067 6.204 -0.512 -0.549 C03 O7P 3 O7P C04 C4 C 0 1 N N N 12.055 8.069 11.976 7.292 -1.282 -1.071 C04 O7P 4 O7P C06 C5 C 0 1 Y N N 9.793 8.921 12.839 5.499 0.361 -1.383 C06 O7P 5 O7P C07 C6 C 0 1 Y N N 8.384 8.818 12.893 4.453 1.099 -0.876 C07 O7P 6 O7P C08 C7 C 0 1 Y N N 7.716 7.811 12.163 4.099 0.979 0.463 C08 O7P 7 O7P C10 C8 C 0 1 Y N N 5.543 8.666 12.572 1.814 1.426 0.517 C10 O7P 8 O7P C11 C9 C 0 1 Y N N 5.566 9.883 11.914 1.601 0.335 -0.314 C11 O7P 9 O7P C12 C10 C 0 1 Y N N 4.677 10.903 12.253 0.325 0.045 -0.757 C12 O7P 10 O7P C13 C11 C 0 1 Y N N 3.711 10.710 13.230 -0.739 0.841 -0.373 C13 O7P 11 O7P C14 C12 C 0 1 N N N 2.742 11.721 13.677 -2.130 0.522 -0.858 C14 O7P 12 O7P C15 C13 C 0 1 N N N 2.959 12.230 15.282 -2.801 -0.410 0.118 C15 O7P 13 O7P C17 C14 C 0 1 N N N 0.692 13.014 15.144 -4.806 -0.405 -1.303 C17 O7P 14 O7P C18 C15 C 0 1 N N N -0.637 13.225 15.895 -6.218 -0.074 -0.901 C18 O7P 15 O7P C20 C16 C 0 1 N N N -1.874 13.518 18.172 -8.148 -0.109 0.519 C20 O7P 16 O7P C21 C17 C 0 1 N N N 0.598 13.180 18.025 -5.983 -1.029 1.366 C21 O7P 17 O7P C22 C18 C 0 1 N N N 1.867 13.373 17.264 -4.743 -1.744 0.823 C22 O7P 18 O7P C25 C19 C 0 1 Y N N 3.696 9.483 13.898 -0.529 1.928 0.455 C25 O7P 19 O7P C26 C20 C 0 1 Y N N 4.586 8.474 13.564 0.745 2.222 0.900 C26 O7P 20 O7P C27 C21 C 0 1 Y N N 8.498 6.920 11.427 4.794 0.109 1.294 C27 O7P 21 O7P N05 N1 N 0 1 N N N 13.224 8.094 11.891 8.155 -1.894 -1.486 N05 O7P 22 O7P N16 N2 N 0 1 N N N 1.915 12.861 15.914 -4.060 -0.833 -0.111 N16 O7P 23 O7P N19 N3 N 0 1 N N N -0.659 13.303 17.343 -6.731 -0.401 0.286 N19 O7P 24 O7P O09 O1 O 0 1 N N N 6.377 7.670 12.204 3.068 1.710 0.958 O09 O7P 25 O7P O23 O2 O 0 1 N N N -1.635 13.327 15.195 -6.921 0.518 -1.692 O23 O7P 26 O7P O24 O3 O 0 1 N N N 4.057 11.945 15.662 -2.208 -0.778 1.110 O24 O7P 27 O7P H1 H1 H 0 1 N N N 10.854 5.102 11.134 7.436 -1.037 2.159 H1 O7P 28 O7P H2 H2 H 0 1 N N N 9.944 5.671 9.694 5.936 -1.939 2.479 H2 O7P 29 O7P H3 H3 H 0 1 N N N 11.531 6.406 10.101 6.982 -2.407 1.117 H3 O7P 30 O7P H4 H4 H 0 1 N N N 10.279 9.704 13.401 5.773 0.455 -2.423 H4 O7P 31 O7P H5 H5 H 0 1 N N N 7.817 9.512 13.495 3.908 1.774 -1.520 H5 O7P 32 O7P H6 H6 H 0 1 N N N 6.285 10.046 11.124 2.431 -0.286 -0.615 H6 O7P 33 O7P H7 H7 H 0 1 N N N 4.741 11.856 11.748 0.158 -0.804 -1.403 H7 O7P 34 O7P H8 H8 H 0 1 N N N 2.832 12.599 13.021 -2.707 1.443 -0.936 H8 O7P 35 O7P H9 H9 H 0 1 N N N 1.732 11.296 13.583 -2.073 0.044 -1.836 H9 O7P 36 O7P H10 H10 H 0 1 N N N 0.578 12.105 14.534 -4.814 -1.210 -2.037 H10 O7P 37 O7P H11 H11 H 0 1 N N N 0.832 13.883 14.484 -4.332 0.478 -1.732 H11 O7P 38 O7P H12 H12 H 0 1 N N N -1.595 13.533 19.236 -8.574 0.357 -0.370 H12 O7P 39 O7P H13 H13 H 0 1 N N N -2.338 14.478 17.901 -8.679 -1.035 0.734 H13 O7P 40 O7P H14 H14 H 0 1 N N N -2.589 12.702 17.993 -8.243 0.571 1.366 H14 O7P 41 O7P H15 H15 H 0 1 N N N 0.632 12.167 18.453 -6.622 -1.753 1.871 H15 O7P 42 O7P H16 H16 H 0 1 N N N 0.596 13.922 18.837 -5.673 -0.266 2.079 H16 O7P 43 O7P H17 H17 H 0 1 N N N 2.061 14.455 17.214 -4.075 -1.997 1.646 H17 O7P 44 O7P H18 H18 H 0 1 N N N 2.671 12.882 17.832 -5.042 -2.651 0.299 H18 O7P 45 O7P H19 H19 H 0 1 N N N 2.979 9.318 14.688 -1.361 2.549 0.752 H19 O7P 46 O7P H20 H20 H 0 1 N N N 4.536 7.527 14.080 0.909 3.072 1.547 H20 O7P 47 O7P H21 H21 H 0 1 N N N 8.014 6.125 10.880 4.512 0.015 2.332 H21 O7P 48 # # 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 O7P C01 C02 SING N N 1 O7P C02 C03 DOUB Y N 2 O7P C02 C27 SING Y N 3 O7P C03 C04 SING N N 4 O7P C03 C06 SING Y N 5 O7P C04 N05 TRIP N N 6 O7P C06 C07 DOUB Y N 7 O7P C07 C08 SING Y N 8 O7P C08 C27 DOUB Y N 9 O7P C08 O09 SING N N 10 O7P C10 C11 DOUB Y N 11 O7P C10 C26 SING Y N 12 O7P C10 O09 SING N N 13 O7P C11 C12 SING Y N 14 O7P C12 C13 DOUB Y N 15 O7P C13 C14 SING N N 16 O7P C13 C25 SING Y N 17 O7P C15 N16 SING N N 18 O7P C15 O24 DOUB N N 19 O7P C17 C18 SING N N 20 O7P C17 N16 SING N N 21 O7P C18 N19 SING N N 22 O7P C18 O23 DOUB N N 23 O7P C20 N19 SING N N 24 O7P C21 C22 SING N N 25 O7P C21 N19 SING N N 26 O7P C22 N16 SING N N 27 O7P C25 C26 DOUB Y N 28 O7P C14 C15 SING N N 29 O7P C01 H1 SING N N 30 O7P C01 H2 SING N N 31 O7P C01 H3 SING N N 32 O7P C06 H4 SING N N 33 O7P C07 H5 SING N N 34 O7P C11 H6 SING N N 35 O7P C12 H7 SING N N 36 O7P C14 H8 SING N N 37 O7P C14 H9 SING N N 38 O7P C17 H10 SING N N 39 O7P C17 H11 SING N N 40 O7P C20 H12 SING N N 41 O7P C20 H13 SING N N 42 O7P C20 H14 SING N N 43 O7P C21 H15 SING N N 44 O7P C21 H16 SING N N 45 O7P C22 H17 SING N N 46 O7P C22 H18 SING N N 47 O7P C25 H19 SING N N 48 O7P C26 H20 SING N N 49 O7P C27 H21 SING N N 50 # # 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 O7P SMILES ACDLabs 12.01 "Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3" O7P InChI InChI 1.03 "InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3" O7P InChIKey InChI 1.03 WFOOODRZHBDNTB-UHFFFAOYSA-N O7P SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" O7P SMILES CACTVS 3.385 "CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" O7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C" O7P SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)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 O7P "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile" O7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-4-[4-[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]phenoxy]benzenecarbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O7P "Create component" 2019-06-17 RCSB O7P "Initial release" 2020-05-20 RCSB ##