data_5EO # _chem_comp.id 5EO _chem_comp.name "6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-04 _chem_comp.pdbx_modified_date 2012-09-14 _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 420.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5EO _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 3TSE _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 5EO CAA CAA C 0 1 N N N 28.929 -12.664 19.395 4.922 4.707 -0.796 CAA 5EO 1 5EO CAB CAB C 0 1 N N N 31.801 -15.569 15.195 5.847 -1.137 -2.059 CAB 5EO 2 5EO CAC CAC C 0 1 N N N 23.436 -22.212 19.775 -7.069 -0.750 -2.231 CAC 5EO 3 5EO OAD OAD O 0 1 N N N 27.677 -18.791 15.501 2.361 -4.492 0.503 OAD 5EO 4 5EO OAE OAE O 0 1 N N N 28.037 -20.722 24.171 -2.718 -0.915 1.999 OAE 5EO 5 5EO OAF OAF O 0 1 N N N 29.147 -21.647 22.190 -3.299 1.516 1.953 OAF 5EO 6 5EO CAG CAG C 0 1 Y N N 27.680 -18.084 22.811 -0.717 2.060 0.738 CAG 5EO 7 5EO CAH CAH C 0 1 Y N N 27.661 -16.753 22.292 0.585 2.378 0.406 CAH 5EO 8 5EO CAI CAI C 0 1 Y N N 28.298 -18.916 20.663 -0.163 -0.271 0.783 CAI 5EO 9 5EO CAJ CAJ C 0 1 N N N 29.331 -17.126 16.035 4.006 -2.987 -0.001 CAJ 5EO 10 5EO CAK CAK C 0 1 N N N 27.849 -12.779 20.434 4.594 3.224 -0.607 CAK 5EO 11 5EO CAL CAL C 0 1 N N N 31.094 -15.347 16.541 5.735 -1.284 -0.540 CAL 5EO 12 5EO CAM CAM C 0 1 N N N 27.780 -14.075 21.158 3.116 3.071 -0.245 CAM 5EO 13 5EO CAN CAN C 0 1 N N N 24.165 -21.730 22.097 -5.137 -1.511 -0.986 CAN 5EO 14 5EO CAO CAO C 0 1 N N N 25.532 -23.085 20.619 -5.701 0.847 -1.030 CAO 5EO 15 5EO CAP CAP C 0 1 N N N 25.324 -20.804 22.267 -3.665 -1.205 -0.689 CAP 5EO 16 5EO CAQ CAQ C 0 1 N N N 26.674 -22.141 20.841 -4.253 1.250 -0.735 CAQ 5EO 17 5EO NAR NAR N 0 1 N N N 29.619 -16.505 18.274 3.395 -0.733 -0.026 NAR 5EO 18 5EO NAS NAS N 0 1 N N N 28.027 -18.128 17.731 1.774 -2.336 0.479 NAS 5EO 19 5EO OAT OAT O 0 1 N N N 27.957 -15.200 20.369 2.810 1.686 -0.069 OAT 5EO 20 5EO CAU CAU C 0 1 N N N 29.987 -16.347 16.984 4.325 -1.673 -0.176 CAU 5EO 21 5EO CAV CAV C 0 1 Y N N 28.007 -19.134 21.996 -1.089 0.739 0.927 CAV 5EO 22 5EO CAW CAW C 0 1 Y N N 27.970 -16.535 20.929 1.530 1.375 0.257 CAW 5EO 23 5EO CAX CAX C 0 1 Y N N 28.270 -17.567 20.131 1.157 0.036 0.446 CAX 5EO 24 5EO CAY CAY C 0 1 N N N 28.647 -17.375 18.626 2.153 -1.040 0.291 CAY 5EO 25 5EO CAZ CAZ C 0 1 N N N 28.334 -18.027 16.426 2.681 -3.326 0.339 CAZ 5EO 26 5EO NBA NBA N 0 1 N N N 24.249 -22.486 20.881 -5.711 -0.417 -1.780 NBA 5EO 27 5EO NBB NBB N 0 1 N N N 26.586 -21.473 22.107 -3.582 0.125 -0.066 NBB 5EO 28 5EO SBC SBC S 0 1 N N N 28.013 -20.820 22.665 -2.754 0.349 1.351 SBC 5EO 29 5EO HAA HAA H 0 1 N N N 28.885 -11.669 18.928 4.307 5.115 -1.598 HAA 5EO 30 5EO HAAA HAAA H 0 0 N N N 29.911 -12.802 19.871 4.717 5.245 0.130 HAAA 5EO 31 5EO HAAB HAAB H 0 0 N N N 28.782 -13.437 18.626 5.975 4.816 -1.054 HAAB 5EO 32 5EO HAB HAB H 0 1 N N N 32.549 -14.778 15.038 6.867 -0.855 -2.322 HAB 5EO 33 5EO HABA HABA H 0 0 N N N 32.300 -16.549 15.200 5.597 -2.085 -2.535 HABA 5EO 34 5EO HABB HABB H 0 0 N N N 31.060 -15.539 14.383 5.158 -0.365 -2.401 HABB 5EO 35 5EO HAC HAC H 0 1 N N N 23.674 -22.914 18.962 -7.707 -0.926 -1.366 HAC 5EO 36 5EO HACA HACA H 0 0 N N N 22.380 -22.325 20.060 -7.470 0.078 -2.817 HACA 5EO 37 5EO HACB HACB H 0 0 N N N 23.616 -21.182 19.434 -7.036 -1.648 -2.848 HACB 5EO 38 5EO HAG HAG H 0 1 N N N 27.436 -18.262 23.848 -1.448 2.846 0.857 HAG 5EO 39 5EO HAH HAH H 0 1 N N N 27.413 -15.921 22.934 0.868 3.411 0.261 HAH 5EO 40 5EO HAI HAI H 0 1 N N N 28.545 -19.747 20.019 -0.458 -1.300 0.931 HAI 5EO 41 5EO HAJ HAJ H 0 1 N N N 29.593 -17.035 14.991 4.754 -3.756 -0.125 HAJ 5EO 42 5EO HAK HAK H 0 1 N N N 28.028 -11.993 21.183 4.800 2.686 -1.533 HAK 5EO 43 5EO HAKA HAKA H 0 0 N N N 26.885 -12.636 19.923 5.209 2.815 0.195 HAKA 5EO 44 5EO HAL HAL H 0 1 N N N 31.876 -15.386 17.313 6.425 -2.056 -0.198 HAL 5EO 45 5EO HALA HALA H 0 0 N N N 30.615 -14.359 16.481 5.985 -0.336 -0.064 HALA 5EO 46 5EO HAM HAM H 0 1 N N N 28.574 -14.074 21.919 2.910 3.609 0.680 HAM 5EO 47 5EO HAMA HAMA H 0 0 N N N 26.784 -14.146 21.620 2.501 3.479 -1.047 HAMA 5EO 48 5EO HAN HAN H 0 1 N N N 24.149 -22.431 22.945 -5.209 -2.443 -1.547 HAN 5EO 49 5EO HANA HANA H 0 0 N N N 23.241 -21.134 22.076 -5.685 -1.607 -0.049 HANA 5EO 50 5EO HAO HAO H 0 1 N N N 25.553 -23.412 19.569 -6.241 0.718 -0.092 HAO 5EO 51 5EO HAOA HAOA H 0 0 N N N 25.657 -23.944 21.295 -6.181 1.625 -1.623 HAOA 5EO 52 5EO HAP HAP H 0 1 N N N 25.251 -20.010 21.509 -3.266 -1.955 -0.006 HAP 5EO 53 5EO HAPA HAPA H 0 0 N N N 25.282 -20.374 23.279 -3.095 -1.211 -1.618 HAPA 5EO 54 5EO HAQ HAQ H 0 1 N N N 27.613 -22.714 20.811 -3.739 1.480 -1.668 HAQ 5EO 55 5EO HAQA HAQA H 0 0 N N N 26.663 -21.383 20.043 -4.241 2.123 -0.083 HAQA 5EO 56 5EO HNAS HNAS H 0 0 N N N 27.326 -18.776 18.028 0.857 -2.546 0.713 HNAS 5EO 57 # 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 5EO CAA CAK SING N N 1 5EO CAB CAL SING N N 2 5EO CAC NBA SING N N 3 5EO OAD CAZ DOUB N N 4 5EO OAE SBC DOUB N N 5 5EO OAF SBC DOUB N N 6 5EO CAG CAH DOUB Y N 7 5EO CAG CAV SING Y N 8 5EO CAH CAW SING Y N 9 5EO CAI CAV DOUB Y N 10 5EO CAI CAX SING Y N 11 5EO CAJ CAU DOUB N N 12 5EO CAJ CAZ SING N N 13 5EO CAK CAM SING N N 14 5EO CAL CAU SING N N 15 5EO CAM OAT SING N N 16 5EO CAN CAP SING N N 17 5EO CAN NBA SING N N 18 5EO CAO CAQ SING N N 19 5EO CAO NBA SING N N 20 5EO CAP NBB SING N N 21 5EO CAQ NBB SING N N 22 5EO NAR CAU SING N N 23 5EO NAR CAY DOUB N N 24 5EO NAS CAY SING N N 25 5EO NAS CAZ SING N N 26 5EO OAT CAW SING N N 27 5EO CAV SBC SING N N 28 5EO CAW CAX DOUB Y N 29 5EO CAX CAY SING N N 30 5EO NBB SBC SING N N 31 5EO CAA HAA SING N N 32 5EO CAA HAAA SING N N 33 5EO CAA HAAB SING N N 34 5EO CAB HAB SING N N 35 5EO CAB HABA SING N N 36 5EO CAB HABB SING N N 37 5EO CAC HAC SING N N 38 5EO CAC HACA SING N N 39 5EO CAC HACB SING N N 40 5EO CAG HAG SING N N 41 5EO CAH HAH SING N N 42 5EO CAI HAI SING N N 43 5EO CAJ HAJ SING N N 44 5EO CAK HAK SING N N 45 5EO CAK HAKA SING N N 46 5EO CAL HAL SING N N 47 5EO CAL HALA SING N N 48 5EO CAM HAM SING N N 49 5EO CAM HAMA SING N N 50 5EO CAN HAN SING N N 51 5EO CAN HANA SING N N 52 5EO CAO HAO SING N N 53 5EO CAO HAOA SING N N 54 5EO CAP HAP SING N N 55 5EO CAP HAPA SING N N 56 5EO CAQ HAQ SING N N 57 5EO CAQ HAQA SING N N 58 5EO NAS HNAS SING N N 59 # 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 5EO SMILES ACDLabs 12.01 "O=S(=O)(c2cc(C1=NC(=CC(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3" 5EO InChI InChI 1.03 "InChI=1S/C20H28N4O4S/c1-4-12-28-18-7-6-16(29(26,27)24-10-8-23(3)9-11-24)14-17(18)20-21-15(5-2)13-19(25)22-20/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,22,25)" 5EO InChIKey InChI 1.03 AFKWCGKAOQNLTO-UHFFFAOYSA-N 5EO SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5EO SMILES CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5EO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)S(=O)(=O)N3CCN(CC3)C" 5EO SMILES "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)S(=O)(=O)N3CCN(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 5EO "SYSTEMATIC NAME" ACDLabs 12.01 "6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one" 5EO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-ethyl-2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxy-phenyl]-1H-pyrimidin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5EO "Create component" 2011-10-04 PDBJ 5EO "Initial release" 2012-09-14 RCSB #