data_5CO # _chem_comp.id 5CO _chem_comp.name "5-chloro-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 H27 Cl 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 2011-07-06 _chem_comp.pdbx_modified_date 2011-08-19 _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 454.971 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5CO _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 3SHZ _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 5CO CAA CAA C 0 1 N N N 49.546 -19.098 42.051 -3.741 5.629 0.831 CAA 5CO 1 5CO CAB CAB C 0 1 N N N 44.648 -13.774 37.339 -5.524 -0.027 2.013 CAB 5CO 2 5CO CAC CAC C 0 1 N N N 44.745 -8.129 43.168 7.306 -1.554 2.239 CAC 5CO 3 5CO OAD OAD O 0 1 N N N 46.226 -18.993 38.709 -2.554 -3.830 -0.580 OAD 5CO 4 5CO OAE OAE O 0 1 N N N 42.942 -13.976 45.957 3.003 -1.021 -2.011 OAE 5CO 5 5CO OAF OAF O 0 1 N N N 41.991 -13.811 43.696 3.936 1.297 -1.930 OAF 5CO 6 5CO CLAG CLAG CL 0 0 N N N 44.826 -17.504 36.532 -5.338 -3.151 0.113 CLAG 5CO 7 5CO CAH CAH C 0 1 Y N N 45.608 -15.038 44.726 1.455 2.200 -0.718 CAH 5CO 8 5CO CAI CAI C 0 1 Y N N 46.606 -15.867 44.222 0.212 2.703 -0.386 CAI 5CO 9 5CO CAJ CAJ C 0 1 Y N N 44.475 -15.114 42.619 0.564 -0.023 -0.796 CAJ 5CO 10 5CO CAK CAK C 0 1 N N N 49.865 -17.607 42.147 -3.634 4.117 0.624 CAK 5CO 11 5CO CAL CAL C 0 1 N N N 43.703 -14.888 37.823 -5.426 -0.172 0.493 CAL 5CO 12 5CO CAM CAM C 0 1 N N N 48.809 -16.871 42.985 -2.192 3.752 0.265 CAM 5CO 13 5CO CAN CAN C 0 1 N N N 43.978 -9.711 44.785 5.290 -2.006 0.975 CAN 5CO 14 5CO CAO CAO C 0 1 N N N 44.725 -10.447 42.648 6.195 0.243 1.054 CAO 5CO 15 5CO CAP CAP C 0 1 N N N 43.275 -11.065 45.015 3.882 -1.482 0.676 CAP 5CO 16 5CO CAQ CAQ C 0 1 N N N 44.038 -11.810 42.856 4.824 0.859 0.758 CAQ 5CO 17 5CO NAR NAR N 0 1 N N N 44.633 -15.558 39.971 -3.027 0.035 -0.005 NAR 5CO 18 5CO NAS NAS N 0 1 N N N 45.902 -17.516 40.367 -1.657 -1.784 -0.526 NAS 5CO 19 5CO OAT OAT O 0 1 N N N 47.500 -17.110 42.376 -2.092 2.340 0.072 OAT 5CO 20 5CO CAU CAU C 0 1 Y N N 44.501 -14.730 43.940 1.630 0.841 -0.923 CAU 5CO 21 5CO CAV CAV C 0 1 Y N N 46.524 -16.330 42.910 -0.871 1.847 -0.255 CAV 5CO 22 5CO CAW CAW C 0 1 N N N 44.481 -15.886 38.684 -4.087 -0.760 0.129 CAW 5CO 23 5CO CAX CAX C 0 1 N N N 45.031 -17.081 38.203 -3.963 -2.105 -0.061 CAX 5CO 24 5CO CAY CAY C 0 1 Y N N 45.414 -15.999 42.141 -0.698 0.472 -0.460 CAY 5CO 25 5CO CAZ CAZ C 0 1 N N N 45.256 -16.382 40.825 -1.843 -0.448 -0.322 CAZ 5CO 26 5CO CBA CBA C 0 1 N N N 45.724 -17.928 39.069 -2.701 -2.632 -0.402 CBA 5CO 27 5CO NBB NBB N 0 1 N N N 43.997 -9.383 43.343 6.015 -1.018 1.786 NBB 5CO 28 5CO NBC NBC N 0 1 N N N 43.980 -12.150 44.300 3.999 -0.146 0.071 NBC 5CO 29 5CO SBD SBD S 0 1 N N N 43.242 -13.666 44.515 3.222 0.216 -1.346 SBD 5CO 30 5CO HAA HAA H 0 1 N N N 50.316 -19.600 41.447 -3.453 6.143 -0.086 HAA 5CO 31 5CO HAAA HAAA H 0 0 N N N 49.529 -19.535 43.060 -4.768 5.889 1.087 HAAA 5CO 32 5CO HAAB HAAB H 0 0 N N N 48.563 -19.233 41.577 -3.077 5.932 1.641 HAAB 5CO 33 5CO HAB HAB H 0 1 N N N 44.086 -13.059 36.721 -4.730 0.630 2.368 HAB 5CO 34 5CO HABA HABA H 0 0 N N N 45.074 -13.252 38.208 -6.492 0.398 2.276 HABA 5CO 35 5CO HABB HABB H 0 0 N N N 45.460 -14.216 36.742 -5.419 -1.008 2.478 HABB 5CO 36 5CO HAC HAC H 0 1 N N N 44.773 -7.864 42.101 7.916 -1.811 1.373 HAC 5CO 37 5CO HACA HACA H 0 0 N N N 44.250 -7.325 43.733 7.821 -0.802 2.836 HACA 5CO 38 5CO HACB HACB H 0 0 N N N 45.772 -8.260 43.540 7.137 -2.445 2.842 HACB 5CO 39 5CO HAH HAH H 0 1 N N N 45.692 -14.635 45.724 2.295 2.871 -0.824 HAH 5CO 40 5CO HAI HAI H 0 1 N N N 47.441 -16.150 44.845 0.084 3.763 -0.229 HAI 5CO 41 5CO HAJ HAJ H 0 1 N N N 43.718 -14.721 41.957 0.705 -1.082 -0.957 HAJ 5CO 42 5CO HAK HAK H 0 1 N N N 50.849 -17.482 42.622 -3.921 3.603 1.541 HAK 5CO 43 5CO HAKA HAKA H 0 0 N N N 49.880 -17.179 41.134 -4.298 3.814 -0.186 HAKA 5CO 44 5CO HAL HAL H 0 1 N N N 42.892 -14.445 38.420 -6.220 -0.829 0.139 HAL 5CO 45 5CO HALA HALA H 0 0 N N N 43.278 -15.410 36.953 -5.531 0.808 0.028 HALA 5CO 46 5CO HAM HAM H 0 1 N N N 48.818 -17.251 44.017 -1.905 4.266 -0.652 HAM 5CO 47 5CO HAMA HAMA H 0 0 N N N 49.025 -15.793 42.999 -1.528 4.055 1.075 HAMA 5CO 48 5CO HAN HAN H 0 1 N N N 43.434 -8.924 45.328 5.220 -2.945 1.523 HAN 5CO 49 5CO HANA HANA H 0 0 N N N 45.012 -9.772 45.156 5.824 -2.170 0.039 HANA 5CO 50 5CO HAO HAO H 0 1 N N N 45.750 -10.498 43.045 6.716 0.048 0.116 HAO 5CO 51 5CO HAOA HAOA H 0 0 N N N 44.751 -10.219 41.572 6.782 0.934 1.659 HAOA 5CO 52 5CO HAP HAP H 0 1 N N N 43.271 -11.289 46.092 3.380 -2.156 -0.018 HAP 5CO 53 5CO HAPA HAPA H 0 0 N N N 42.242 -11.001 44.642 3.311 -1.416 1.603 HAPA 5CO 54 5CO HAQ HAQ H 0 1 N N N 43.014 -11.762 42.456 4.344 1.150 1.692 HAQ 5CO 55 5CO HAQA HAQA H 0 0 N N N 44.610 -12.586 42.326 4.945 1.732 0.118 HAQA 5CO 56 5CO HNAS HNAS H 0 0 N N N 46.498 -18.035 40.980 -0.779 -2.124 -0.760 HNAS 5CO 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 5CO CAA CAK SING N N 1 5CO CAB CAL SING N N 2 5CO CAC NBB SING N N 3 5CO OAD CBA DOUB N N 4 5CO OAE SBD DOUB N N 5 5CO OAF SBD DOUB N N 6 5CO CLAG CAX SING N N 7 5CO CAH CAI DOUB Y N 8 5CO CAH CAU SING Y N 9 5CO CAI CAV SING Y N 10 5CO CAJ CAU DOUB Y N 11 5CO CAJ CAY SING Y N 12 5CO CAK CAM SING N N 13 5CO CAL CAW SING N N 14 5CO CAM OAT SING N N 15 5CO CAN CAP SING N N 16 5CO CAN NBB SING N N 17 5CO CAO CAQ SING N N 18 5CO CAO NBB SING N N 19 5CO CAP NBC SING N N 20 5CO CAQ NBC SING N N 21 5CO NAR CAW SING N N 22 5CO NAR CAZ DOUB N N 23 5CO NAS CAZ SING N N 24 5CO NAS CBA SING N N 25 5CO OAT CAV SING N N 26 5CO CAU SBD SING N N 27 5CO CAV CAY DOUB Y N 28 5CO CAW CAX DOUB N N 29 5CO CAX CBA SING N N 30 5CO CAY CAZ SING N N 31 5CO NBC SBD SING N N 32 5CO CAA HAA SING N N 33 5CO CAA HAAA SING N N 34 5CO CAA HAAB SING N N 35 5CO CAB HAB SING N N 36 5CO CAB HABA SING N N 37 5CO CAB HABB SING N N 38 5CO CAC HAC SING N N 39 5CO CAC HACA SING N N 40 5CO CAC HACB SING N N 41 5CO CAH HAH SING N N 42 5CO CAI HAI SING N N 43 5CO CAJ HAJ SING N N 44 5CO CAK HAK SING N N 45 5CO CAK HAKA SING N N 46 5CO CAL HAL SING N N 47 5CO CAL HALA SING N N 48 5CO CAM HAM SING N N 49 5CO CAM HAMA SING N N 50 5CO CAN HAN SING N N 51 5CO CAN HANA SING N N 52 5CO CAO HAO SING N N 53 5CO CAO HAOA SING N N 54 5CO CAP HAP SING N N 55 5CO CAP HAPA SING N N 56 5CO CAQ HAQ SING N N 57 5CO CAQ HAQA SING N N 58 5CO 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 5CO SMILES ACDLabs 12.01 "O=S(=O)(c2cc(C1=NC(=C(Cl)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3" 5CO InChI InChI 1.03 "InChI=1S/C20H27ClN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)" 5CO InChIKey InChI 1.03 HVJOKVUJWQTZFF-UHFFFAOYSA-N 5CO SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5CO SMILES CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(Cl)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5CO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Cl)CC)S(=O)(=O)N3CCN(CC3)C" 5CO SMILES "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Cl)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 5CO "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one" 5CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-chloranyl-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 5CO "Create component" 2011-07-06 PDBJ #