data_B0C # _chem_comp.id B0C _chem_comp.name "N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H35 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-13 _chem_comp.pdbx_modified_date 2019-12-06 _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 441.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0C _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 6IWI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B0C N N1 N 0 1 N N N 28.677 -22.260 24.606 -5.743 0.490 0.492 N B0C 1 B0C CA C1 C 0 1 N N N 27.976 -22.593 23.356 -4.578 1.138 1.107 CA B0C 2 B0C C C2 C 0 1 N N N 27.938 -21.375 22.424 -3.325 0.404 0.706 C B0C 3 B0C O O1 O 0 1 N N N 27.579 -21.515 21.256 -3.396 -0.565 -0.021 O B0C 4 B0C CAA C3 C 0 1 N N N 29.293 -12.773 19.694 3.428 -5.738 -0.437 CAA B0C 5 B0C CAB C4 C 0 1 N N N 26.558 -18.702 15.755 6.759 -0.831 0.746 CAB B0C 6 B0C CAC C5 C 0 1 N N N 31.129 -17.999 14.686 6.516 2.957 -1.887 CAC B0C 7 B0C CAD C6 C 0 1 N N N 30.708 -22.737 28.289 -9.316 -0.236 -1.642 CAD B0C 8 B0C CAG C7 C 0 1 Y N N 28.051 -17.891 23.107 -1.046 -1.309 0.789 CAG B0C 9 B0C CAH C8 C 0 1 Y N N 28.071 -16.637 22.510 0.083 -2.052 0.507 CAH B0C 10 B0C CAI C9 C 0 1 Y N N 28.645 -18.909 21.014 0.238 0.722 0.681 CAI B0C 11 B0C CAJ C10 C 0 1 N N N 28.127 -12.926 20.672 3.599 -4.219 -0.357 CAJ B0C 12 B0C CAK C11 C 0 1 N N N 28.007 -19.158 15.973 6.143 -0.340 -0.565 CAK B0C 13 B0C CAL C12 C 0 1 N N N 29.828 -17.250 15.007 6.398 2.527 -0.424 CAL B0C 14 B0C CAM C13 C 0 1 N N N 28.279 -14.240 21.437 2.251 -3.570 -0.040 CAM B0C 15 B0C CAN C14 C 0 1 N N N 28.651 -22.496 27.053 -8.181 0.272 0.436 CAN B0C 16 B0C CAO C15 C 0 1 N N N 30.755 -22.531 25.896 -6.898 -0.124 -1.578 CAO B0C 17 B0C CAP C16 C 0 1 N N N 27.934 -22.812 25.750 -6.996 1.026 1.043 CAP B0C 18 B0C CAQ C17 C 0 1 N N N 30.032 -22.831 24.590 -5.713 0.630 -0.971 CAQ B0C 19 B0C CAX C18 C 0 1 Y N N 28.326 -19.038 22.368 -0.972 0.077 0.874 CAX B0C 20 B0C CAY C19 C 0 1 N N N 28.644 -18.284 16.851 4.937 0.512 -0.266 CAY B0C 21 B0C CAZ C20 C 0 1 Y N N 28.384 -16.528 21.161 1.301 -1.420 0.312 CAZ B0C 22 B0C CBA C21 C 0 1 Y N N 28.669 -17.659 20.405 1.385 -0.023 0.400 CBA B0C 23 B0C CBB C22 C 0 1 N N N 28.975 -17.544 19.051 2.677 0.656 0.193 CBB B0C 24 B0C CBC C23 C 0 1 N N N 29.549 -17.343 16.370 5.061 1.869 -0.199 CBC B0C 25 B0C CBD C24 C 0 1 N N N 30.178 -16.478 17.256 3.920 2.644 0.082 CBD B0C 26 B0C NAS N2 N 0 1 N N N 28.385 -18.363 18.166 3.751 -0.061 -0.071 NAS B0C 27 B0C NAT N3 N 0 1 N N N 28.298 -20.214 23.018 -2.125 0.822 1.155 NAT B0C 28 B0C NAU N4 N 0 1 N N N 29.888 -16.576 18.616 2.741 2.016 0.277 NAU B0C 29 B0C NBE N5 N 0 1 N N N 30.006 -23.070 27.041 -8.151 0.412 -1.026 NBE B0C 30 B0C OAF O2 O 0 1 N N N 30.980 -15.634 16.860 3.995 3.860 0.149 OAF B0C 31 B0C OAV O3 O 0 1 N N N 28.421 -15.329 20.514 2.411 -2.152 0.035 OAV B0C 32 B0C H2 H2 H 0 1 N N N 26.947 -22.903 23.589 -4.516 2.173 0.769 H2 B0C 33 B0C H3 H3 H 0 1 N N N 28.503 -23.418 22.854 -4.680 1.116 2.192 H3 B0C 34 B0C H4 H4 H 0 1 N N N 29.187 -11.828 19.141 3.060 -6.113 0.518 H4 B0C 35 B0C H5 H5 H 0 1 N N N 30.241 -12.767 20.252 2.712 -5.982 -1.223 H5 B0C 36 B0C H6 H6 H 0 1 N N N 29.290 -13.614 18.985 4.388 -6.200 -0.664 H6 B0C 37 B0C H7 H7 H 0 1 N N N 26.056 -19.393 15.062 7.060 0.025 1.350 H7 B0C 38 B0C H8 H8 H 0 1 N N N 26.026 -18.698 16.718 6.024 -1.422 1.294 H8 B0C 39 B0C H9 H9 H 0 1 N N N 26.553 -17.688 15.329 7.632 -1.448 0.529 H9 B0C 40 B0C H10 H10 H 0 1 N N N 31.342 -17.921 13.610 7.483 3.433 -2.049 H10 B0C 41 B0C H11 H11 H 0 1 N N N 31.958 -17.555 15.257 6.430 2.082 -2.531 H11 B0C 42 B0C H12 H12 H 0 1 N N N 31.020 -19.058 14.962 5.720 3.662 -2.124 H12 B0C 43 B0C H13 H13 H 0 1 N N N 30.147 -23.141 29.145 -9.280 -1.309 -1.449 H13 B0C 44 B0C H14 H14 H 0 1 N N N 31.716 -23.177 28.271 -10.230 0.179 -1.216 H14 B0C 45 B0C H15 H15 H 0 1 N N N 30.787 -21.644 28.385 -9.304 -0.060 -2.717 H15 B0C 46 B0C H16 H16 H 0 1 N N N 27.819 -17.977 24.158 -1.992 -1.807 0.941 H16 B0C 47 B0C H17 H17 H 0 1 N N N 27.845 -15.754 23.090 0.018 -3.128 0.439 H17 B0C 48 B0C H18 H18 H 0 1 N N N 28.876 -19.790 20.434 0.294 1.798 0.747 H18 B0C 49 B0C H19 H19 H 0 1 N N N 28.130 -12.085 21.381 4.314 -3.975 0.428 H19 B0C 50 B0C H20 H20 H 0 1 N N N 27.179 -12.933 20.115 3.967 -3.844 -1.313 H20 B0C 51 B0C H21 H21 H 0 1 N N N 28.012 -20.172 16.398 6.878 0.251 -1.113 H21 B0C 52 B0C H22 H22 H 0 1 N N N 28.539 -19.162 15.010 5.843 -1.196 -1.169 H22 B0C 53 B0C H23 H23 H 0 1 N N N 29.939 -16.191 14.729 7.195 1.822 -0.187 H23 B0C 54 B0C H24 H24 H 0 1 N N N 29.001 -17.695 14.434 6.485 3.402 0.220 H24 B0C 55 B0C H25 H25 H 0 1 N N N 27.388 -14.404 22.060 1.536 -3.814 -0.825 H25 B0C 56 B0C H26 H26 H 0 1 N N N 29.171 -14.187 22.079 1.883 -3.945 0.916 H26 B0C 57 B0C H27 H27 H 0 1 N N N 28.720 -21.405 27.174 -8.115 -0.783 0.702 H27 B0C 58 B0C H28 H28 H 0 1 N N N 28.083 -22.923 27.893 -9.112 0.687 0.822 H28 B0C 59 B0C H29 H29 H 0 1 N N N 31.754 -22.991 25.869 -6.894 0.002 -2.660 H29 B0C 60 B0C H30 H30 H 0 1 N N N 30.856 -21.442 26.011 -6.818 -1.184 -1.335 H30 B0C 61 B0C H31 H31 H 0 1 N N N 26.927 -22.370 25.775 -7.000 0.900 2.126 H31 B0C 62 B0C H32 H32 H 0 1 N N N 27.853 -23.903 25.637 -7.076 2.086 0.800 H32 B0C 63 B0C H33 H33 H 0 1 N N N 29.964 -23.921 24.457 -5.779 1.685 -1.237 H33 B0C 64 B0C H34 H34 H 0 1 N N N 30.599 -22.394 23.754 -4.782 0.215 -1.357 H34 B0C 65 B0C H35 H35 H 0 1 N N N 28.555 -20.232 23.984 -2.059 1.640 1.673 H35 B0C 66 B0C H36 H36 H 0 1 N N N 30.327 -15.963 19.273 1.941 2.530 0.472 H36 B0C 67 # # 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 B0C CAC CAL SING N N 1 B0C CAL CBC SING N N 2 B0C CAB CAK SING N N 3 B0C CAK CAY SING N N 4 B0C CBC CAY DOUB N N 5 B0C CBC CBD SING N N 6 B0C CAY NAS SING N N 7 B0C OAF CBD DOUB N N 8 B0C CBD NAU SING N N 9 B0C NAS CBB DOUB N N 10 B0C NAU CBB SING N N 11 B0C CBB CBA SING N N 12 B0C CAA CAJ SING N N 13 B0C CBA CAI DOUB Y N 14 B0C CBA CAZ SING Y N 15 B0C OAV CAZ SING N N 16 B0C OAV CAM SING N N 17 B0C CAJ CAM SING N N 18 B0C CAI CAX SING Y N 19 B0C CAZ CAH DOUB Y N 20 B0C O C DOUB N N 21 B0C CAX NAT SING N N 22 B0C CAX CAG DOUB Y N 23 B0C C NAT SING N N 24 B0C C CA SING N N 25 B0C CAH CAG SING Y N 26 B0C CA N SING N N 27 B0C CAQ N SING N N 28 B0C CAQ CAO SING N N 29 B0C N CAP SING N N 30 B0C CAP CAN SING N N 31 B0C CAO NBE SING N N 32 B0C NBE CAN SING N N 33 B0C NBE CAD SING N N 34 B0C CA H2 SING N N 35 B0C CA H3 SING N N 36 B0C CAA H4 SING N N 37 B0C CAA H5 SING N N 38 B0C CAA H6 SING N N 39 B0C CAB H7 SING N N 40 B0C CAB H8 SING N N 41 B0C CAB H9 SING N N 42 B0C CAC H10 SING N N 43 B0C CAC H11 SING N N 44 B0C CAC H12 SING N N 45 B0C CAD H13 SING N N 46 B0C CAD H14 SING N N 47 B0C CAD H15 SING N N 48 B0C CAG H16 SING N N 49 B0C CAH H17 SING N N 50 B0C CAI H18 SING N N 51 B0C CAJ H19 SING N N 52 B0C CAJ H20 SING N N 53 B0C CAK H21 SING N N 54 B0C CAK H22 SING N N 55 B0C CAL H23 SING N N 56 B0C CAL H24 SING N N 57 B0C CAM H25 SING N N 58 B0C CAM H26 SING N N 59 B0C CAN H27 SING N N 60 B0C CAN H28 SING N N 61 B0C CAO H29 SING N N 62 B0C CAO H30 SING N N 63 B0C CAP H31 SING N N 64 B0C CAP H32 SING N N 65 B0C CAQ H33 SING N N 66 B0C CAQ H34 SING N N 67 B0C NAT H35 SING N N 68 B0C NAU H36 SING N N 69 # # 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 B0C SMILES ACDLabs 12.01 "N1(CCN(C)CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)=O)OCCC)=O" B0C InChI InChI 1.03 "InChI=1S/C24H35N5O3/c1-5-14-32-21-9-8-17(25-22(30)16-29-12-10-28(4)11-13-29)15-19(21)23-26-20(7-3)18(6-2)24(31)27-23/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,25,30)(H,26,27,31)" B0C InChIKey InChI 1.03 PIOIVHHIGWTEJQ-UHFFFAOYSA-N B0C SMILES_CANONICAL CACTVS 3.385 "CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC" B0C SMILES CACTVS 3.385 "CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C(CC)C(=O)N3)CC" B0C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)C" B0C SMILES "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)NC(=O)CN3CCN(CC3)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 B0C "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide" B0C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(4,5-diethyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl)-4-propoxy-phenyl]-2-(4-methylpiperazin-1-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B0C "Create component" 2018-12-13 PDBJ B0C "Initial release" 2019-12-11 RCSB ##