data_5BO # _chem_comp.id 5BO _chem_comp.name "5-bromo-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 Br 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 499.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BO _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 3SIE _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 5BO CAA CAA C 0 1 N N N -24.177 -6.404 -1.795 -1.544 6.377 0.647 CAA 5BO 1 5BO CAB CAB C 0 1 N N N -17.768 -3.695 1.395 -4.564 1.300 1.950 CAB 5BO 2 5BO CAC CAC C 0 1 N N N -15.673 -4.603 -11.237 4.844 -1.266 3.979 CAC 5BO 3 5BO OAD OAD O 0 1 N N N -20.559 -8.118 -0.231 -2.629 -3.110 -0.657 OAD 5BO 4 5BO OAE OAE O 0 1 N N N -16.418 -4.492 -6.305 3.392 -1.687 -2.252 OAE 5BO 5 5BO OAF OAF O 0 1 N N N -17.245 -2.143 -6.463 4.840 0.350 -2.226 OAF 5BO 6 5BO BRAG BRAG BR 0 0 N N N -18.534 -7.249 1.898 -5.301 -1.857 0.107 BRAG 5BO 7 5BO CAH CAH C 0 1 Y N N -20.186 -3.718 -5.940 2.670 1.818 -0.971 CAH 5BO 8 5BO CAI CAI C 0 1 Y N N -21.262 -4.049 -5.123 1.587 2.599 -0.618 CAI 5BO 9 5BO CAJ CAJ C 0 1 Y N N -18.659 -4.576 -4.303 1.284 -0.138 -0.997 CAJ 5BO 10 5BO CAK CAK C 0 1 N N N -24.341 -5.042 -2.487 -1.798 4.879 0.459 CAK 5BO 11 5BO CAL CAL C 0 1 N N N -17.116 -4.761 0.496 -4.542 1.125 0.430 CAL 5BO 12 5BO CAM CAM C 0 1 N N N -23.348 -4.861 -3.651 -0.490 4.185 0.073 CAM 5BO 13 5BO CAN CAN C 0 1 N N N -16.793 -5.430 -9.130 3.890 -2.049 1.895 CAN 5BO 14 5BO CAO CAO C 0 1 N N N -16.766 -2.934 -9.647 5.295 -0.072 1.921 CAO 5BO 15 5BO CAP CAP C 0 1 N N N -18.250 -5.230 -8.719 4.207 -2.316 0.420 CAP 5BO 16 5BO CAQ CAQ C 0 1 N N N -18.225 -2.925 -9.200 5.669 -0.259 0.447 CAQ 5BO 17 5BO NAR NAR N 0 1 N N N -18.505 -4.978 -1.531 -2.174 0.763 -0.126 NAR 5BO 18 5BO NAS NAS N 0 1 N N N -20.218 -6.565 -1.817 -1.279 -1.329 -0.652 NAS 5BO 19 5BO OAT OAT O 0 1 N N N -22.046 -4.956 -3.072 -0.727 2.787 -0.103 OAT 5BO 20 5BO CAU CAU C 0 1 Y N N -18.892 -4.045 -5.557 2.518 0.454 -1.160 CAU 5BO 21 5BO CAV CAV C 0 1 Y N N -21.024 -4.705 -3.914 0.338 2.020 -0.450 CAV 5BO 22 5BO CAW CAW C 0 1 N N N -18.215 -5.458 -0.308 -3.386 0.239 0.043 CAW 5BO 23 5BO CAX CAX C 0 1 N N N -18.925 -6.553 0.172 -3.584 -1.100 -0.132 CAX 5BO 24 5BO CAY CAY C 0 1 Y N N -19.721 -5.035 -3.551 0.180 0.641 -0.639 CAY 5BO 25 5BO CAZ CAZ C 0 1 N N N -19.395 -5.588 -2.323 -1.143 0.014 -0.463 CAZ 5BO 26 5BO CBA CBA C 0 1 N N N -19.909 -7.150 -0.613 -2.488 -1.909 -0.493 CBA 5BO 27 5BO NBB NBB N 0 1 N N N -16.576 -4.338 -10.103 5.038 -1.385 2.528 NBB 5BO 28 5BO NBC NBC N 0 1 N N N -18.483 -3.896 -8.101 4.616 -1.050 -0.206 NBC 5BO 29 5BO SBD SBD S 0 1 N N N -17.597 -3.605 -6.618 3.909 -0.529 -1.610 SBD 5BO 30 5BO HAA HAA H 0 1 N N N -24.904 -6.488 -0.974 -1.168 6.801 -0.284 HAA 5BO 31 5BO HAAA HAAA H 0 0 N N N -24.353 -7.209 -2.524 -2.476 6.871 0.922 HAAA 5BO 32 5BO HAAB HAAB H 0 0 N N N -23.157 -6.490 -1.392 -0.807 6.524 1.436 HAAB 5BO 33 5BO HAB HAB H 0 1 N N N -16.990 -3.183 1.981 -3.631 1.757 2.277 HAB 5BO 34 5BO HABA HABA H 0 0 N N N -18.297 -2.961 0.769 -5.400 1.942 2.229 HABA 5BO 35 5BO HABB HABB H 0 0 N N N -18.483 -4.178 2.077 -4.679 0.326 2.426 HABB 5BO 36 5BO HAC HAC H 0 1 N N N -15.609 -3.707 -11.872 4.731 -2.260 4.413 HAC 5BO 37 5BO HACA HACA H 0 0 N N N -14.672 -4.856 -10.857 5.708 -0.772 4.422 HACA 5BO 38 5BO HACB HACB H 0 0 N N N -16.064 -5.444 -11.828 3.947 -0.679 4.178 HACB 5BO 39 5BO HAH HAH H 0 1 N N N -20.358 -3.205 -6.875 3.639 2.274 -1.106 HAH 5BO 40 5BO HAI HAI H 0 1 N N N -22.270 -3.801 -5.421 1.713 3.662 -0.474 HAI 5BO 41 5BO HAJ HAJ H 0 1 N N N -17.653 -4.631 -3.914 1.170 -1.201 -1.146 HAJ 5BO 42 5BO HAK HAK H 0 1 N N N -25.364 -4.971 -2.884 -2.173 4.455 1.390 HAK 5BO 43 5BO HAKA HAKA H 0 0 N N N -24.163 -4.248 -1.747 -2.534 4.732 -0.331 HAKA 5BO 44 5BO HAL HAL H 0 1 N N N -16.400 -4.283 -0.189 -5.475 0.669 0.102 HAL 5BO 45 5BO HALA HALA H 0 0 N N N -16.585 -5.498 1.117 -4.427 2.099 -0.046 HALA 5BO 46 5BO HAM HAM H 0 1 N N N -23.493 -5.643 -4.411 -0.114 4.610 -0.858 HAM 5BO 47 5BO HAMA HAMA H 0 0 N N N -23.488 -3.882 -4.133 0.247 4.333 0.862 HAMA 5BO 48 5BO HAN HAN H 0 1 N N N -16.112 -5.352 -8.270 3.013 -1.406 1.968 HAN 5BO 49 5BO HANA HANA H 0 0 N N N -16.629 -6.419 -9.583 3.692 -2.994 2.402 HANA 5BO 50 5BO HAO HAO H 0 1 N N N -16.581 -2.212 -10.456 6.115 0.417 2.446 HAO 5BO 51 5BO HAOA HAOA H 0 0 N N N -16.084 -2.675 -8.824 4.398 0.543 1.994 HAOA 5BO 52 5BO HAP HAP H 0 1 N N N -18.882 -5.316 -9.616 5.018 -3.041 0.346 HAP 5BO 53 5BO HAPA HAPA H 0 0 N N N -18.517 -6.006 -7.987 3.320 -2.703 -0.081 HAPA 5BO 54 5BO HAQ HAQ H 0 1 N N N -18.475 -1.916 -8.842 5.749 0.715 -0.036 HAQ 5BO 55 5BO HAQA HAQA H 0 0 N N N -18.856 -3.193 -10.060 6.621 -0.785 0.375 HAQA 5BO 56 5BO HNAS HNAS H 0 0 N N N -21.034 -6.848 -2.321 -0.511 -1.867 -0.901 HNAS 5BO 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 5BO CAA CAK SING N N 1 5BO CAB CAL SING N N 2 5BO CAC NBB SING N N 3 5BO OAD CBA DOUB N N 4 5BO OAE SBD DOUB N N 5 5BO OAF SBD DOUB N N 6 5BO BRAG CAX SING N N 7 5BO CAH CAI DOUB Y N 8 5BO CAH CAU SING Y N 9 5BO CAI CAV SING Y N 10 5BO CAJ CAU DOUB Y N 11 5BO CAJ CAY SING Y N 12 5BO CAK CAM SING N N 13 5BO CAL CAW SING N N 14 5BO CAM OAT SING N N 15 5BO CAN CAP SING N N 16 5BO CAN NBB SING N N 17 5BO CAO CAQ SING N N 18 5BO CAO NBB SING N N 19 5BO CAP NBC SING N N 20 5BO CAQ NBC SING N N 21 5BO NAR CAW SING N N 22 5BO NAR CAZ DOUB N N 23 5BO NAS CAZ SING N N 24 5BO NAS CBA SING N N 25 5BO OAT CAV SING N N 26 5BO CAU SBD SING N N 27 5BO CAV CAY DOUB Y N 28 5BO CAW CAX DOUB N N 29 5BO CAX CBA SING N N 30 5BO CAY CAZ SING N N 31 5BO NBC SBD SING N N 32 5BO CAA HAA SING N N 33 5BO CAA HAAA SING N N 34 5BO CAA HAAB SING N N 35 5BO CAB HAB SING N N 36 5BO CAB HABA SING N N 37 5BO CAB HABB SING N N 38 5BO CAC HAC SING N N 39 5BO CAC HACA SING N N 40 5BO CAC HACB SING N N 41 5BO CAH HAH SING N N 42 5BO CAI HAI SING N N 43 5BO CAJ HAJ SING N N 44 5BO CAK HAK SING N N 45 5BO CAK HAKA SING N N 46 5BO CAL HAL SING N N 47 5BO CAL HALA SING N N 48 5BO CAM HAM SING N N 49 5BO CAM HAMA SING N N 50 5BO CAN HAN SING N N 51 5BO CAN HANA SING N N 52 5BO CAO HAO SING N N 53 5BO CAO HAOA SING N N 54 5BO CAP HAP SING N N 55 5BO CAP HAPA SING N N 56 5BO CAQ HAQ SING N N 57 5BO CAQ HAQA SING N N 58 5BO 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 5BO SMILES ACDLabs 12.01 "O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3" 5BO InChI InChI 1.03 "InChI=1S/C20H27BrN4O4S/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)" 5BO InChIKey InChI 1.03 QERPGINNBBVVSA-UHFFFAOYSA-N 5BO SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5BO SMILES CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5BO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)CC)S(=O)(=O)N3CCN(CC3)C" 5BO SMILES "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)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 5BO "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one" 5BO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-bromanyl-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 5BO "Create component" 2011-07-06 PDBJ #