data_5BA # _chem_comp.id 5BA _chem_comp.name "5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 Br N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-25 _chem_comp.pdbx_modified_date 2013-12-27 _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 491.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BA _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 4I9Z _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 5BA CAO CAO C 0 1 N N N -41.504 14.442 48.988 -6.092 0.869 0.885 CAO 5BA 1 5BA CAM CAM C 0 1 N N N -40.256 14.048 49.708 -7.257 1.850 0.732 CAM 5BA 2 5BA NBD NBD N 0 1 N N N -39.087 14.748 49.223 -8.496 1.101 0.479 NBD 5BA 3 5BA CAD CAD C 0 1 N N N -37.781 14.178 49.590 -9.651 2.005 0.402 CAD 5BA 4 5BA CAN CAN C 0 1 N N N -39.255 15.305 47.906 -8.378 0.291 -0.741 CAN 5BA 5 5BA CAP CAP C 0 1 N N N -40.093 14.418 47.042 -7.213 -0.690 -0.589 CAP 5BA 6 5BA N N N 0 1 N N N -41.432 14.275 47.554 -5.975 0.059 -0.336 N 5BA 7 5BA CA CA C 0 1 N N N -42.508 14.877 46.774 -4.819 -0.845 -0.259 CA 5BA 8 5BA C C C 0 1 N N N -42.599 14.767 45.271 -3.548 -0.035 -0.246 C 5BA 9 5BA O O O 0 1 N N N -41.705 14.286 44.579 -3.600 1.176 -0.296 O 5BA 10 5BA CAV CAV C 0 1 Y N N -43.841 15.335 44.602 -2.247 -0.712 -0.172 CAV 5BA 11 5BA CAJ CAJ C 0 1 Y N N -43.824 15.578 43.219 -1.069 0.037 -0.154 CAJ 5BA 12 5BA CAH CAH C 0 1 Y N N -45.000 15.649 45.355 -2.186 -2.112 -0.114 CAH 5BA 13 5BA CAI CAI C 0 1 Y N N -46.128 16.181 44.708 -0.969 -2.750 -0.045 CAI 5BA 14 5BA CAW CAW C 0 1 Y N N -46.101 16.417 43.330 0.208 -2.014 -0.032 CAW 5BA 15 5BA OAT OAT O 0 1 N N N -47.199 16.948 42.678 1.403 -2.649 0.036 OAT 5BA 16 5BA CAL CAL C 0 1 N N N -48.295 17.482 43.353 1.377 -4.076 0.093 CAL 5BA 17 5BA CAK CAK C 0 1 N N N -49.329 18.081 42.425 2.809 -4.610 0.165 CAK 5BA 18 5BA CAA CAA C 0 1 N N N -48.811 18.939 41.436 2.781 -6.139 0.226 CAA 5BA 19 5BA CAY CAY C 0 1 Y N N -44.945 16.089 42.572 0.161 -0.611 -0.084 CAY 5BA 20 5BA CAZ CAZ C 0 1 N N N -44.794 16.341 41.101 1.411 0.173 -0.065 CAZ 5BA 21 5BA NAR NAR N 0 1 N N N -44.343 15.383 40.265 2.568 -0.454 0.002 NAR 5BA 22 5BA NAS NAS N 0 1 N N N -45.025 17.608 40.646 1.349 1.534 -0.121 NAS 5BA 23 5BA CBB CBB C 0 1 N N N -44.857 17.929 39.345 2.489 2.258 -0.104 CBB 5BA 24 5BA OAF OAF O 0 1 N N N -45.123 19.217 38.928 2.453 3.476 -0.153 OAF 5BA 25 5BA CAX CAX C 0 1 N N N -44.420 16.973 38.448 3.721 1.578 -0.027 CAX 5BA 26 5BA BR BR BR 0 0 N N N -44.139 17.430 36.580 5.349 2.538 -0.000 BR 5BA 27 5BA CBA CBA C 0 1 N N N -44.153 15.648 38.969 3.719 0.214 0.021 CBA 5BA 28 5BA CBC CBC C 0 1 N N N -43.659 14.522 38.016 5.023 -0.537 0.104 CBC 5BA 29 5BA CAC CAC C 0 1 N N N -44.846 13.788 37.393 5.050 -1.372 1.386 CAC 5BA 30 5BA CAB CAB C 0 1 N N N -42.626 13.630 38.580 5.157 -1.461 -1.109 CAB 5BA 31 5BA H1 H1 H 0 1 N N N -41.708 15.501 49.203 -5.168 1.424 1.043 H1 5BA 32 5BA H2 H2 H 0 1 N N N -42.332 13.825 49.367 -6.276 0.216 1.738 H2 5BA 33 5BA H3 H3 H 0 1 N N N -40.381 14.272 50.778 -7.364 2.432 1.647 H3 5BA 34 5BA H4 H4 H 0 1 N N N -40.099 12.967 49.575 -7.060 2.521 -0.104 H4 5BA 35 5BA H6 H6 H 0 1 N N N -37.823 13.799 50.622 -9.502 2.717 -0.410 H6 5BA 36 5BA H7 H7 H 0 1 N N N -37.536 13.352 48.906 -10.554 1.425 0.214 H7 5BA 37 5BA H8 H8 H 0 1 N N N -37.008 14.957 49.517 -9.755 2.544 1.344 H8 5BA 38 5BA H9 H9 H 0 1 N N N -38.266 15.428 47.440 -9.303 -0.264 -0.900 H9 5BA 39 5BA H10 H10 H 0 1 N N N -39.744 16.287 47.992 -8.194 0.944 -1.595 H10 5BA 40 5BA H11 H11 H 0 1 N N N -39.624 13.424 46.992 -7.410 -1.361 0.248 H11 5BA 41 5BA H12 H12 H 0 1 N N N -40.143 14.851 46.032 -7.106 -1.272 -1.504 H12 5BA 42 5BA H14 H14 H 0 1 N N N -42.477 15.954 46.997 -4.882 -1.437 0.654 H14 5BA 43 5BA H15 H15 H 0 1 N N N -43.442 14.448 47.166 -4.819 -1.508 -1.123 H15 5BA 44 5BA H16 H16 H 0 1 N N N -42.930 15.366 42.651 -1.112 1.116 -0.195 H16 5BA 45 5BA H17 H17 H 0 1 N N N -45.016 15.480 46.422 -3.098 -2.691 -0.123 H17 5BA 46 5BA H18 H18 H 0 1 N N N -47.018 16.408 45.276 -0.930 -3.829 -0.001 H18 5BA 47 5BA H19 H19 H 0 1 N N N -47.938 18.269 44.034 0.825 -4.395 0.977 H19 5BA 48 5BA H20 H20 H 0 1 N N N -48.771 16.681 43.937 0.889 -4.466 -0.801 H20 5BA 49 5BA H21 H21 H 0 1 N N N -50.044 18.654 43.034 3.361 -4.291 -0.719 H21 5BA 50 5BA H22 H22 H 0 1 N N N -49.855 17.256 41.921 3.297 -4.220 1.059 H22 5BA 51 5BA H23 H23 H 0 1 N N N -49.634 19.322 40.815 2.229 -6.457 1.110 H23 5BA 52 5BA H24 H24 H 0 1 N N N -48.292 19.781 41.917 2.293 -6.529 -0.668 H24 5BA 53 5BA H25 H25 H 0 1 N N N -48.102 18.384 40.804 3.801 -6.519 0.277 H25 5BA 54 5BA H27 H27 H 0 1 N N N -43.175 15.049 37.181 5.851 0.172 0.114 H27 5BA 55 5BA H28 H28 H 0 1 N N N -45.565 14.521 36.999 4.222 -2.081 1.376 H28 5BA 56 5BA H29 H29 H 0 1 N N N -44.491 13.146 36.574 5.993 -1.915 1.445 H29 5BA 57 5BA H30 H30 H 0 1 N N N -45.336 13.168 38.158 4.955 -0.714 2.250 H30 5BA 58 5BA H31 H31 H 0 1 N N N -41.812 14.234 39.006 5.137 -0.866 -2.022 H31 5BA 59 5BA H32 H32 H 0 1 N N N -43.071 13.007 39.369 6.100 -2.004 -1.049 H32 5BA 60 5BA H33 H33 H 0 1 N N N -42.226 12.984 37.785 4.329 -2.170 -1.119 H33 5BA 61 5BA H5 H5 H 0 1 N N N -45.325 18.312 41.289 0.489 1.981 -0.173 H5 5BA 62 # 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 5BA BR CAX SING N N 1 5BA CAC CBC SING N N 2 5BA CBC CAB SING N N 3 5BA CBC CBA SING N N 4 5BA CAX CBA DOUB N N 5 5BA CAX CBB SING N N 6 5BA OAF CBB DOUB N N 7 5BA CBA NAR SING N N 8 5BA CBB NAS SING N N 9 5BA NAR CAZ DOUB N N 10 5BA NAS CAZ SING N N 11 5BA CAZ CAY SING N N 12 5BA CAA CAK SING N N 13 5BA CAK CAL SING N N 14 5BA CAY CAJ DOUB Y N 15 5BA CAY CAW SING Y N 16 5BA OAT CAW SING N N 17 5BA OAT CAL SING N N 18 5BA CAJ CAV SING Y N 19 5BA CAW CAI DOUB Y N 20 5BA O C DOUB N N 21 5BA CAV C SING N N 22 5BA CAV CAH DOUB Y N 23 5BA CAI CAH SING Y N 24 5BA C CA SING N N 25 5BA CA N SING N N 26 5BA CAP N SING N N 27 5BA CAP CAN SING N N 28 5BA N CAO SING N N 29 5BA CAN NBD SING N N 30 5BA CAO CAM SING N N 31 5BA NBD CAD SING N N 32 5BA NBD CAM SING N N 33 5BA CAO H1 SING N N 34 5BA CAO H2 SING N N 35 5BA CAM H3 SING N N 36 5BA CAM H4 SING N N 37 5BA CAD H6 SING N N 38 5BA CAD H7 SING N N 39 5BA CAD H8 SING N N 40 5BA CAN H9 SING N N 41 5BA CAN H10 SING N N 42 5BA CAP H11 SING N N 43 5BA CAP H12 SING N N 44 5BA CA H14 SING N N 45 5BA CA H15 SING N N 46 5BA CAJ H16 SING N N 47 5BA CAH H17 SING N N 48 5BA CAI H18 SING N N 49 5BA CAL H19 SING N N 50 5BA CAL H20 SING N N 51 5BA CAK H21 SING N N 52 5BA CAK H22 SING N N 53 5BA CAA H23 SING N N 54 5BA CAA H24 SING N N 55 5BA CAA H25 SING N N 56 5BA CBC H27 SING N N 57 5BA CAC H28 SING N N 58 5BA CAC H29 SING N N 59 5BA CAC H30 SING N N 60 5BA CAB H31 SING N N 61 5BA CAB H32 SING N N 62 5BA CAB H33 SING N N 63 5BA NAS H5 SING N N 64 # 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 5BA SMILES ACDLabs 12.01 "O=C(c2ccc(OCCC)c(C1=NC(=C(Br)C(=O)N1)C(C)C)c2)CN3CCN(CC3)C" 5BA InChI InChI 1.03 "InChI=1S/C23H31BrN4O3/c1-5-12-31-19-7-6-16(18(29)14-28-10-8-27(4)9-11-28)13-17(19)22-25-21(15(2)3)20(24)23(30)26-22/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,26,30)" 5BA InChIKey InChI 1.03 WTKMCYZVMOTXKM-UHFFFAOYSA-N 5BA SMILES_CANONICAL CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3" 5BA SMILES CACTVS 3.370 "CCCOc1ccc(cc1C2=NC(=C(Br)C(=O)N2)C(C)C)C(=O)CN3CCN(C)CC3" 5BA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)C(C)C)C(=O)CN3CCN(CC3)C" 5BA SMILES "OpenEye OEToolkits" 1.7.6 "CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)Br)C(C)C)C(=O)CN3CCN(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 5BA "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one" 5BA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-bromanyl-2-[5-[2-(4-methylpiperazin-1-yl)ethanoyl]-2-propoxy-phenyl]-4-propan-2-yl-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 5BA "Create component" 2012-12-25 PDBJ 5BA "Initial release" 2014-01-01 RCSB #