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 
# 
