data_4MR # _chem_comp.id 4MR _chem_comp.name "5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 458.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4MR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 4MR CAA CAA C 0 1 Y N N 24.364 3.114 51.606 -2.538 2.965 -4.032 CAA 4MR 1 4MR CAB CAB C 0 1 Y N N 23.352 2.192 51.854 -3.608 3.331 -3.216 CAB 4MR 2 4MR CAC CAC C 0 1 Y N N 23.355 1.451 53.033 -4.918 3.109 -3.642 CAC 4MR 3 4MR CAF CAF C 0 1 Y N N 24.365 1.644 53.970 -5.156 2.520 -4.884 CAF 4MR 4 4MR CAE CAE C 0 1 Y N N 25.368 2.578 53.727 -4.086 2.154 -5.700 CAE 4MR 5 4MR CAD CAD C 0 1 Y N N 25.376 3.311 52.543 -2.795 2.383 -5.260 CAD 4MR 6 4MR OAG OAG O 0 1 N N N 26.481 4.050 52.244 -1.732 2.020 -6.070 OAG 4MR 7 4MR CAJ CAJ C 0 1 Y N N 26.294 5.285 51.700 -0.687 1.369 -5.488 CAJ 4MR 8 4MR CAM CAM C 0 1 Y N N 27.361 5.871 51.026 0.622 1.746 -5.786 CAM 4MR 9 4MR CAL CAL C 0 1 Y N N 27.271 7.184 50.572 1.693 1.081 -5.189 CAL 4MR 10 4MR CAI CAI C 0 1 Y N N 25.140 6.034 51.922 -0.926 0.326 -4.593 CAI 4MR 11 4MR CAH CAH C 0 1 Y N N 25.048 7.343 51.458 0.144 -0.339 -3.997 CAH 4MR 12 4MR CAK CAK C 0 1 Y N N 26.108 7.925 50.767 1.447 0.042 -4.298 CAK 4MR 13 4MR CAY CAY C 0 1 N N N 25.867 9.201 49.951 2.598 -0.674 -3.656 CAY 4MR 14 4MR CAZ CAZ C 0 1 N N N 25.335 8.718 48.597 3.768 0.297 -3.514 CAZ 4MR 15 4MR OAS OAS O 0 1 N N N 24.164 8.349 48.517 3.659 1.373 -2.922 OAS 4MR 16 4MR NBA NBA N 0 1 N N N 26.105 8.785 47.430 4.961 -0.099 -4.093 NBA 4MR 17 4MR CBF CBF C 0 1 N N N 27.387 9.346 47.425 5.218 -1.272 -4.787 CBF 4MR 18 4MR OBG OBG O 0 1 N N N 28.094 9.232 46.425 6.326 -1.525 -5.264 OBG 4MR 19 4MR NBE NBE N 0 1 N N N 27.917 9.913 48.591 4.144 -2.140 -4.907 NBE 4MR 20 4MR CBD CBD C 0 1 N N N 27.192 9.956 49.789 2.862 -1.972 -4.417 CBD 4MR 21 4MR OBH OBH O 0 1 N N N 27.712 10.475 50.776 1.983 -2.820 -4.589 OBH 4MR 22 4MR NAX NAX N 0 1 N N N 24.846 10.042 50.604 2.257 -1.080 -2.293 NAX 4MR 23 4MR CAR CAR C 0 1 N N N 25.215 10.427 51.977 3.385 -1.780 -1.666 CAR 4MR 24 4MR CAQ CAQ C 0 1 N N N 24.049 11.169 52.635 3.020 -2.260 -0.260 CAQ 4MR 25 4MR CBC CBC C 0 1 N N N 24.494 11.225 49.799 1.884 0.088 -1.486 CBC 4MR 26 4MR CBB CBB C 0 1 N N N 23.332 11.976 50.456 1.469 -0.329 -0.072 CBB 4MR 27 4MR NAW NAW N 0 1 N N N 23.733 12.353 51.821 2.516 -1.144 0.551 NAW 4MR 28 4MR CAV CAV C 0 1 Y N N 22.808 13.284 52.484 2.560 -1.271 1.944 CAV 4MR 29 4MR NAU NAU N 0 1 Y N N 22.933 13.498 53.803 3.552 -2.033 2.478 NAU 4MR 30 4MR CAT CAT C 0 1 Y N N 22.364 14.535 54.392 3.564 -2.134 3.823 CAT 4MR 31 4MR CAN CAN C 0 1 Y N N 21.606 15.427 53.641 2.644 -1.518 4.646 CAN 4MR 32 4MR CAO CAO C 0 1 Y N N 21.472 15.173 52.280 1.678 -0.769 4.007 CAO 4MR 33 4MR NAP NAP N 0 1 Y N N 22.065 14.121 51.743 1.606 -0.624 2.667 NAP 4MR 34 4MR HAA HAA H 0 1 N N N 24.365 3.678 50.685 -1.520 3.142 -3.695 HAA 4MR 35 4MR HAB HAB H 0 1 N N N 22.563 2.051 51.131 -3.423 3.790 -2.249 HAB 4MR 36 4MR HAC HAC H 0 1 N N N 22.575 0.728 53.220 -5.751 3.394 -3.007 HAC 4MR 37 4MR HAF HAF H 0 1 N N N 24.371 1.070 54.885 -6.176 2.347 -5.216 HAF 4MR 38 4MR HAE HAE H 0 1 N N N 26.145 2.735 54.461 -4.278 1.696 -6.666 HAE 4MR 39 4MR HAM HAM H 0 1 N N N 28.264 5.304 50.854 0.815 2.558 -6.482 HAM 4MR 40 4MR HAL HAL H 0 1 N N N 28.112 7.633 50.063 2.709 1.381 -5.428 HAL 4MR 41 4MR HAI HAI H 0 1 N N N 24.311 5.596 52.458 -1.944 0.028 -4.357 HAI 4MR 42 4MR HAH HAH H 0 1 N N N 24.147 7.912 51.635 -0.051 -1.151 -3.300 HAH 4MR 43 4MR HNBA HNBA H 0 0 N N N 25.729 8.422 46.577 5.741 0.546 -3.999 HNBA 4MR 44 4MR HNBE HNBE H 0 0 N N N 28.840 10.298 48.568 4.321 -3.003 -5.415 HNBE 4MR 45 4MR HAR1 1HAR H 0 0 N N N 25.449 9.524 52.560 4.265 -1.125 -1.617 HAR1 4MR 46 4MR HAR2 2HAR H 0 0 N N N 26.096 11.085 51.947 3.662 -2.653 -2.269 HAR2 4MR 47 4MR HAQ1 1HAQ H 0 0 N N N 24.331 11.480 53.652 2.257 -3.047 -0.310 HAQ1 4MR 48 4MR HAQ2 2HAQ H 0 0 N N N 23.171 10.510 52.699 3.913 -2.695 0.206 HAQ2 4MR 49 4MR HBC1 1HBC H 0 0 N N N 24.196 10.903 48.790 1.040 0.609 -1.954 HBC1 4MR 50 4MR HBC2 2HBC H 0 0 N N N 25.366 11.892 49.735 2.718 0.801 -1.431 HBC2 4MR 51 4MR HBB1 1HBB H 0 0 N N N 23.095 12.879 49.874 1.289 0.574 0.523 HBB1 4MR 52 4MR HBB2 2HBB H 0 0 N N N 22.439 11.334 50.489 0.532 -0.899 -0.101 HBB2 4MR 53 4MR HAT HAT H 0 1 N N N 22.487 14.689 55.454 4.361 -2.744 4.235 HAT 4MR 54 4MR HAN HAN H 0 1 N N N 21.138 16.286 54.098 2.677 -1.616 5.723 HAN 4MR 55 4MR HAO HAO H 0 1 N N N 20.884 15.835 51.662 0.911 -0.248 4.571 HAO 4MR 56 # 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 4MR CAA CAB DOUB Y N 1 4MR CAA CAD SING Y N 2 4MR CAA HAA SING N N 3 4MR CAB CAC SING Y N 4 4MR CAB HAB SING N N 5 4MR CAC CAF DOUB Y N 6 4MR CAC HAC SING N N 7 4MR CAF CAE SING Y N 8 4MR CAF HAF SING N N 9 4MR CAE CAD DOUB Y N 10 4MR CAE HAE SING N N 11 4MR CAD OAG SING N N 12 4MR OAG CAJ SING N N 13 4MR CAJ CAM DOUB Y N 14 4MR CAJ CAI SING Y N 15 4MR CAM CAL SING Y N 16 4MR CAM HAM SING N N 17 4MR CAL CAK DOUB Y N 18 4MR CAL HAL SING N N 19 4MR CAI CAH DOUB Y N 20 4MR CAI HAI SING N N 21 4MR CAH CAK SING Y N 22 4MR CAH HAH SING N N 23 4MR CAK CAY SING N N 24 4MR CAY CAZ SING N N 25 4MR CAY CBD SING N N 26 4MR CAY NAX SING N N 27 4MR CAZ NBA SING N N 28 4MR CAZ OAS DOUB N N 29 4MR NBA CBF SING N N 30 4MR NBA HNBA SING N N 31 4MR CBF OBG DOUB N N 32 4MR CBF NBE SING N N 33 4MR NBE CBD SING N N 34 4MR NBE HNBE SING N N 35 4MR CBD OBH DOUB N N 36 4MR NAX CBC SING N N 37 4MR NAX CAR SING N N 38 4MR CAR CAQ SING N N 39 4MR CAR HAR1 SING N N 40 4MR CAR HAR2 SING N N 41 4MR CAQ NAW SING N N 42 4MR CAQ HAQ1 SING N N 43 4MR CAQ HAQ2 SING N N 44 4MR CBC CBB SING N N 45 4MR CBC HBC1 SING N N 46 4MR CBC HBC2 SING N N 47 4MR CBB NAW SING N N 48 4MR CBB HBB1 SING N N 49 4MR CBB HBB2 SING N N 50 4MR NAW CAV SING N N 51 4MR CAV NAP SING Y N 52 4MR CAV NAU DOUB Y N 53 4MR NAU CAT SING Y N 54 4MR CAT CAN DOUB Y N 55 4MR CAT HAT SING N N 56 4MR CAN CAO SING Y N 57 4MR CAN HAN SING N N 58 4MR CAO NAP DOUB Y N 59 4MR CAO HAO SING N N 60 # 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 4MR SMILES ACDLabs 10.04 "O=C3NC(=O)NC(=O)C3(c2ccc(Oc1ccccc1)cc2)N5CCN(c4ncccn4)CC5" 4MR SMILES_CANONICAL CACTVS 3.341 "O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)c4ccc(Oc5ccccc5)cc4" 4MR SMILES CACTVS 3.341 "O=C1NC(=O)C(N2CCN(CC2)c3ncccn3)(C(=O)N1)c4ccc(Oc5ccccc5)cc4" 4MR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5" 4MR SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)N4CCN(CC4)c5ncccn5" 4MR InChI InChI 1.03 "InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)" 4MR InChIKey InChI 1.03 FMKQJGOROFNCGM-UHFFFAOYSA-N # 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 4MR "SYSTEMATIC NAME" ACDLabs 10.04 "5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione" 4MR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinane-2,4,6-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4MR "Create component" 2007-02-16 RCSB 4MR "Modify descriptor" 2011-06-04 RCSB #