data_5IO # _chem_comp.id 5IO _chem_comp.name "6-ethyl-5-iodo-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 I 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 546.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5IO _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 3TSF _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 5IO CAA CAA C 0 1 N N N -25.177 18.723 -19.170 -0.491 6.615 0.674 CAA 5IO 1 5IO CAB CAB C 0 1 N N N -29.990 13.595 -15.084 -3.938 1.804 1.925 CAB 5IO 2 5IO CAC CAC C 0 1 N N N -31.182 8.765 -22.699 5.214 -1.562 3.982 CAC 5IO 3 5IO OAD OAD O 0 1 N N N -28.988 19.177 -16.701 -2.367 -2.736 -0.704 OAD 5IO 4 5IO OAE OAE O 0 1 N N N -31.255 13.700 -24.108 3.761 -1.816 -2.258 OAE 5IO 5 5IO OAF OAF O 0 1 N N N -32.769 14.189 -22.279 5.376 0.091 -2.211 OAF 5IO 6 5IO IAG IAG I 0 1 N N N -30.657 17.612 -14.059 -5.119 -1.333 0.079 IAG 5IO 7 5IO CAH CAH C 0 1 Y N N -28.844 14.813 -22.659 3.331 1.728 -0.956 CAH 5IO 8 5IO CAI CAI C 0 1 Y N N -27.770 15.511 -22.073 2.316 2.595 -0.602 CAI 5IO 9 5IO CAJ CAJ C 0 1 Y N N -30.073 14.954 -20.616 1.785 -0.103 -1.002 CAJ 5IO 10 5IO CAK CAK C 0 1 N N N -24.595 17.813 -20.209 -0.869 5.147 0.474 CAK 5IO 11 5IO CAL CAL C 0 1 N N N -30.945 14.619 -15.692 -3.921 1.638 0.404 CAL 5IO 12 5IO CAM CAM C 0 1 N N N -25.613 17.013 -20.982 0.377 4.347 0.090 CAM 5IO 13 5IO CAN CAN C 0 1 N N N -29.529 10.425 -22.763 4.207 -2.247 1.889 CAN 5IO 14 5IO CAO CAO C 0 1 N N N -30.507 10.112 -20.628 5.773 -0.396 1.935 CAO 5IO 15 5IO CAP CAP C 0 1 N N N -30.065 11.830 -22.766 4.508 -2.530 0.413 CAP 5IO 16 5IO CAQ CAQ C 0 1 N N N -31.335 11.356 -20.749 6.138 -0.604 0.461 CAQ 5IO 17 5IO NAR NAR N 0 1 N N N -29.877 15.293 -17.767 -1.589 1.081 -0.142 NAR 5IO 18 5IO NAS NAS N 0 1 N N N -29.011 17.356 -18.161 -0.871 -1.076 -0.679 NAS 5IO 19 5IO OAT OAT O 0 1 N N N -26.744 16.640 -20.210 0.024 2.975 -0.097 OAT 5IO 20 5IO CAU CAU C 0 1 Y N N -30.037 14.533 -21.894 3.066 0.383 -1.155 CAU 5IO 21 5IO CAV CAV C 0 1 Y N N -27.826 15.950 -20.749 1.022 2.124 -0.444 CAV 5IO 22 5IO CAW CAW C 0 1 N N N -30.254 15.698 -16.519 -2.842 0.660 0.017 CAW 5IO 23 5IO CAX CAX C 0 1 N N N -30.007 17.011 -16.008 -3.151 -0.656 -0.169 CAX 5IO 24 5IO CAY CAY C 0 1 Y N N -28.948 15.643 -19.978 0.749 0.763 -0.645 CAY 5IO 25 5IO CAZ CAZ C 0 1 N N N -29.249 16.086 -18.563 -0.623 0.250 -0.479 CAZ 5IO 26 5IO CBA CBA C 0 1 N N N -29.350 17.830 -16.930 -2.126 -1.553 -0.530 CBA 5IO 27 5IO NBB NBB N 0 1 N N N -30.267 9.523 -21.916 5.404 -1.687 2.531 NBB 5IO 28 5IO NBC NBC N 0 1 N N N -31.290 12.061 -22.015 5.025 -1.299 -0.203 NBC 5IO 29 5IO SBD SBD S 0 1 N N N -31.395 13.617 -22.647 4.371 -0.711 -1.606 SBD 5IO 30 5IO HAA HAA H 0 1 N N N -24.366 19.263 -18.659 -0.076 7.013 -0.252 HAA 5IO 31 5IO HAAA HAAA H 0 0 N N N -25.852 19.445 -19.652 -1.379 7.185 0.948 HAAA 5IO 32 5IO HAAB HAAB H 0 0 N N N -25.740 18.128 -18.436 0.250 6.695 1.469 HAAB 5IO 33 5IO HAB HAB H 0 1 N N N -30.564 12.856 -14.506 -2.970 2.178 2.260 HAB 5IO 34 5IO HABA HABA H 0 0 N N N -29.439 13.085 -15.888 -4.718 2.512 2.204 HABA 5IO 35 5IO HABB HABB H 0 0 N N N -29.278 14.107 -14.420 -4.137 0.840 2.393 HABB 5IO 36 5IO HAC HAC H 0 1 N N N -31.742 8.079 -22.047 5.016 -2.545 4.409 HAC 5IO 37 5IO HACA HACA H 0 0 N N N -31.884 9.445 -23.204 6.114 -1.145 4.432 HACA 5IO 38 5IO HACB HACB H 0 0 N N N -30.628 8.185 -23.452 4.369 -0.902 4.182 HACB 5IO 39 5IO HAH HAH H 0 1 N N N -28.775 14.485 -23.686 4.337 2.101 -1.082 HAH 5IO 40 5IO HAI HAI H 0 1 N N N -26.886 15.711 -22.660 2.531 3.642 -0.449 HAI 5IO 41 5IO HAJ HAJ H 0 1 N N N -30.967 14.777 -20.037 1.583 -1.153 -1.158 HAJ 5IO 42 5IO HAK HAK H 0 1 N N N -24.039 18.434 -20.927 -1.285 4.749 1.400 HAK 5IO 43 5IO HAKA HAKA H 0 0 N N N -23.927 17.104 -19.699 -1.611 5.067 -0.321 HAKA 5IO 44 5IO HAL HAL H 0 1 N N N -31.644 14.082 -16.350 -4.888 1.264 0.068 HAL 5IO 45 5IO HALA HALA H 0 0 N N N -31.482 15.114 -14.869 -3.722 2.602 -0.064 HALA 5IO 46 5IO HAM HAM H 0 1 N N N -25.961 17.626 -21.826 0.793 4.745 -0.836 HAM 5IO 47 5IO HAMA HAMA H 0 0 N N N -25.126 16.095 -21.342 1.119 4.426 0.884 HAMA 5IO 48 5IO HAN HAN H 0 1 N N N -29.575 10.040 -23.793 3.387 -1.533 1.962 HAN 5IO 49 5IO HANA HANA H 0 0 N N N -28.490 10.457 -22.403 3.928 -3.175 2.388 HANA 5IO 50 5IO HAO HAO H 0 1 N N N -29.542 10.369 -20.168 6.630 0.018 2.467 HAO 5IO 51 5IO HAOA HAOA H 0 0 N N N -31.043 9.387 -19.998 4.931 0.292 2.007 HAOA 5IO 52 5IO HAP HAP H 0 1 N N N -29.289 12.475 -22.328 5.255 -3.320 0.337 HAP 5IO 53 5IO HAPA HAPA H 0 0 N N N -30.271 12.097 -23.813 3.593 -2.838 -0.094 HAPA 5IO 54 5IO HAQ HAQ H 0 1 N N N -32.382 11.063 -20.582 6.302 0.363 -0.015 HAQ 5IO 55 5IO HAQA HAQA H 0 0 N N N -30.978 12.056 -19.979 7.043 -1.208 0.389 HAQA 5IO 56 5IO HNAS HNAS H 0 0 N N N -28.563 17.979 -18.802 -0.149 -1.675 -0.927 HNAS 5IO 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 5IO CAA CAK SING N N 1 5IO CAB CAL SING N N 2 5IO CAC NBB SING N N 3 5IO OAD CBA DOUB N N 4 5IO OAE SBD DOUB N N 5 5IO OAF SBD DOUB N N 6 5IO IAG CAX SING N N 7 5IO CAH CAI DOUB Y N 8 5IO CAH CAU SING Y N 9 5IO CAI CAV SING Y N 10 5IO CAJ CAU DOUB Y N 11 5IO CAJ CAY SING Y N 12 5IO CAK CAM SING N N 13 5IO CAL CAW SING N N 14 5IO CAM OAT SING N N 15 5IO CAN CAP SING N N 16 5IO CAN NBB SING N N 17 5IO CAO CAQ SING N N 18 5IO CAO NBB SING N N 19 5IO CAP NBC SING N N 20 5IO CAQ NBC SING N N 21 5IO NAR CAW SING N N 22 5IO NAR CAZ DOUB N N 23 5IO NAS CAZ SING N N 24 5IO NAS CBA SING N N 25 5IO OAT CAV SING N N 26 5IO CAU SBD SING N N 27 5IO CAV CAY DOUB Y N 28 5IO CAW CAX DOUB N N 29 5IO CAX CBA SING N N 30 5IO CAY CAZ SING N N 31 5IO NBC SBD SING N N 32 5IO CAA HAA SING N N 33 5IO CAA HAAA SING N N 34 5IO CAA HAAB SING N N 35 5IO CAB HAB SING N N 36 5IO CAB HABA SING N N 37 5IO CAB HABB SING N N 38 5IO CAC HAC SING N N 39 5IO CAC HACA SING N N 40 5IO CAC HACB SING N N 41 5IO CAH HAH SING N N 42 5IO CAI HAI SING N N 43 5IO CAJ HAJ SING N N 44 5IO CAK HAK SING N N 45 5IO CAK HAKA SING N N 46 5IO CAL HAL SING N N 47 5IO CAL HALA SING N N 48 5IO CAM HAM SING N N 49 5IO CAM HAMA SING N N 50 5IO CAN HAN SING N N 51 5IO CAN HANA SING N N 52 5IO CAO HAO SING N N 53 5IO CAO HAOA SING N N 54 5IO CAP HAP SING N N 55 5IO CAP HAPA SING N N 56 5IO CAQ HAQ SING N N 57 5IO CAQ HAQA SING N N 58 5IO 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 5IO SMILES ACDLabs 12.01 "O=S(=O)(c2cc(C1=NC(=C(I)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3" 5IO InChI InChI 1.03 "InChI=1S/C20H27IN4O4S/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)" 5IO InChIKey InChI 1.03 CLYYLXSJJMHCHN-UHFFFAOYSA-N 5IO SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(I)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5IO SMILES CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(I)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3" 5IO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)I)CC)S(=O)(=O)N3CCN(CC3)C" 5IO SMILES "OpenEye OEToolkits" 1.7.2 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)I)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 5IO "SYSTEMATIC NAME" ACDLabs 12.01 "6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one" 5IO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-ethyl-5-iodanyl-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 5IO "Create component" 2011-10-04 PDBJ 5IO "Initial release" 2012-09-14 RCSB #