data_PO5 # _chem_comp.id PO5 _chem_comp.name "(2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 490.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PO5 _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 3EID _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 PO5 N1 N1 N 0 1 Y N N -15.085 204.887 113.883 -5.593 1.526 0.216 N1 PO5 1 PO5 C4 C4 C 0 1 Y N N -13.064 205.664 115.482 -4.991 -1.153 0.272 C4 PO5 2 PO5 C5 C5 C 0 1 Y N N -13.036 206.005 114.193 -3.978 -0.245 0.213 C5 PO5 3 PO5 C6 C6 C 0 1 Y N N -14.069 205.613 113.338 -4.286 1.122 0.184 C6 PO5 4 PO5 C7 C7 C 0 1 Y N N -14.369 205.768 112.005 -3.500 2.285 0.125 C7 PO5 5 PO5 C8 C8 C 0 1 Y N N -15.599 205.089 111.846 -4.377 3.373 0.123 C8 PO5 6 PO5 C10 C10 C 0 1 Y N N -13.559 206.451 111.032 -2.025 2.346 0.075 C10 PO5 7 PO5 C15 C15 C 0 1 Y N N -14.146 206.873 109.867 -1.365 3.581 0.023 C15 PO5 8 PO5 C17 C17 C 0 1 Y N N -9.558 207.665 111.842 2.136 0.131 -0.121 C17 PO5 9 PO5 C20 C20 C 0 1 Y N N -8.421 208.061 114.330 4.883 0.181 -0.468 C20 PO5 10 PO5 C21 C21 C 0 1 Y N N -7.651 207.577 113.297 4.076 1.040 -1.200 C21 PO5 11 PO5 C22 C22 C 0 1 Y N N -8.226 207.385 112.060 2.706 1.015 -1.027 C22 PO5 12 PO5 C24 C24 C 0 1 N N N -6.577 207.649 115.573 7.001 -0.706 0.148 C24 PO5 13 PO5 N2 N2 N 0 1 Y N N -15.192 204.495 115.158 -6.613 0.568 0.277 N2 PO5 14 PO5 C3 C3 C 0 1 Y N N -14.225 204.866 115.941 -6.326 -0.713 0.304 C3 PO5 15 PO5 N9 N9 N 0 1 Y N N -16.030 204.552 112.990 -5.610 2.924 0.171 N9 PO5 16 PO5 N11 N11 N 0 1 Y N N -12.262 206.629 111.302 -1.300 1.227 0.083 N11 PO5 17 PO5 C12 C12 C 0 1 Y N N -11.528 207.261 110.377 0.022 1.282 0.039 C12 PO5 18 PO5 N13 N13 N 0 1 Y N N -12.009 207.707 109.214 0.670 2.436 -0.015 N13 PO5 19 PO5 C14 C14 C 0 1 Y N N -13.306 207.503 108.986 0.015 3.588 -0.022 C14 PO5 20 PO5 N16 N16 N 0 1 N N N -10.160 207.483 110.587 0.746 0.101 0.050 N16 PO5 21 PO5 C18 C18 C 0 1 Y N N -10.310 208.149 112.887 2.944 -0.729 0.611 C18 PO5 22 PO5 C19 C19 C 0 1 Y N N -9.752 208.344 114.130 4.314 -0.703 0.437 C19 PO5 23 PO5 O23 O23 O 0 1 N N N -7.867 208.250 115.581 6.231 0.205 -0.638 O23 PO5 24 PO5 C25 C25 C 0 1 N N S -5.795 208.219 116.733 8.486 -0.534 -0.179 C25 PO5 25 PO5 O26 O26 O 0 1 N N N -5.374 209.529 116.364 8.914 0.768 0.224 O26 PO5 26 PO5 C27 C27 C 0 1 N N N -6.695 208.270 117.954 9.299 -1.592 0.568 C27 PO5 27 PO5 N28 N28 N 0 1 N N N -5.887 208.550 119.170 10.716 -1.474 0.197 N28 PO5 28 PO5 C29 C29 C 0 1 N N N -6.689 209.139 120.275 11.575 -2.145 1.181 C29 PO5 29 PO5 C30 C30 C 0 1 N N N -5.100 207.368 119.602 10.952 -2.001 -1.154 C30 PO5 30 PO5 N31 N31 N 0 1 N N N -14.236 204.513 117.270 -7.356 -1.647 0.364 N31 PO5 31 PO5 C32 C32 C 0 1 N N N -14.656 205.451 118.303 -7.069 -3.081 0.522 C32 PO5 32 PO5 C33 C33 C 0 1 N N N -15.231 204.672 119.470 -7.842 -3.851 -0.555 C33 PO5 33 PO5 O34 O34 O 0 1 N N N -14.291 203.676 119.886 -9.219 -3.469 -0.509 O34 PO5 34 PO5 C35 C35 C 0 1 N N N -14.147 202.690 118.868 -9.454 -2.088 -0.794 C35 PO5 35 PO5 C36 C36 C 0 1 N N N -13.464 203.350 117.694 -8.764 -1.228 0.276 C36 PO5 36 PO5 H4 H4 H 0 1 N N N -12.276 205.956 116.160 -4.770 -2.210 0.294 H4 PO5 37 PO5 H5 H5 H 0 1 N N N -12.211 206.587 113.808 -2.950 -0.575 0.188 H5 PO5 38 PO5 H8 H8 H 0 1 N N N -16.129 205.013 110.908 -4.089 4.413 0.084 H8 PO5 39 PO5 H15 H15 H 0 1 N N N -15.195 206.720 109.659 -1.923 4.506 0.019 H15 PO5 40 PO5 H21 H21 H 0 1 N N N -6.607 207.350 113.455 4.519 1.728 -1.904 H21 PO5 41 PO5 H22 H22 H 0 1 N N N -7.623 207.009 111.247 2.078 1.684 -1.597 H22 PO5 42 PO5 H24 H24 H 0 1 N N N -6.669 206.558 115.680 6.836 -0.503 1.206 H24 PO5 43 PO5 H24A H24A H 0 0 N N N -6.062 207.858 114.624 6.696 -1.728 -0.078 H24A PO5 44 PO5 H14 H14 H 0 1 N N N -13.720 207.855 108.052 0.555 4.522 -0.062 H14 PO5 45 PO5 HN16 HN16 H 0 0 N N N -9.568 207.514 109.782 0.291 -0.746 0.176 HN16 PO5 46 PO5 H18 H18 H 0 1 N N N -11.353 208.379 112.730 2.502 -1.417 1.316 H18 PO5 47 PO5 H19 H19 H 0 1 N N N -10.356 208.717 114.944 4.943 -1.372 1.006 H19 PO5 48 PO5 H25 H25 H 0 1 N N N -4.918 207.600 116.972 8.638 -0.650 -1.252 H25 PO5 49 PO5 HO26 HO26 H 0 0 N N N -5.280 210.063 117.144 8.808 0.942 1.170 HO26 PO5 50 PO5 H27 H27 H 0 1 N N N -7.442 209.067 117.822 9.191 -1.442 1.642 H27 PO5 51 PO5 H27A H27A H 0 0 N N N -7.200 207.300 118.071 8.936 -2.585 0.302 H27A PO5 52 PO5 H29 H29 H 0 1 N N N -6.048 209.284 121.157 11.373 -3.216 1.171 H29 PO5 53 PO5 H29A H29A H 0 0 N N N -7.097 210.109 119.955 12.621 -1.970 0.929 H29A PO5 54 PO5 H29B H29B H 0 0 N N N -7.515 208.459 120.531 11.370 -1.746 2.175 H29B PO5 55 PO5 H30 H30 H 0 1 N N N -4.905 206.720 118.735 10.354 -1.440 -1.872 H30 PO5 56 PO5 H30A H30A H 0 0 N N N -4.144 207.701 120.032 12.008 -1.901 -1.403 H30A PO5 57 PO5 H30B H30B H 0 0 N N N -5.667 206.807 120.359 10.668 -3.053 -1.188 H30B PO5 58 PO5 H32 H32 H 0 1 N N N -13.791 206.040 118.642 -6.000 -3.258 0.403 H32 PO5 59 PO5 H32A H32A H 0 0 N N N -15.419 206.133 117.899 -7.389 -3.412 1.510 H32A PO5 60 PO5 H33 H33 H 0 1 N N N -15.433 205.358 120.306 -7.432 -3.614 -1.537 H33 PO5 61 PO5 H33A H33A H 0 0 N N N -16.168 204.186 119.161 -7.755 -4.922 -0.371 H33A PO5 62 PO5 H35 H35 H 0 1 N N N -13.540 201.850 119.237 -9.049 -1.845 -1.777 H35 PO5 63 PO5 H35A H35A H 0 0 N N N -15.129 202.293 118.572 -10.526 -1.891 -0.783 H35A PO5 64 PO5 H36 H36 H 0 1 N N N -13.394 202.634 116.862 -9.251 -1.376 1.240 H36 PO5 65 PO5 H36A H36A H 0 0 N N N -12.454 203.670 117.991 -8.817 -0.176 -0.005 H36A PO5 66 # 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 PO5 N9 N1 SING Y N 1 PO5 C6 N1 SING Y N 2 PO5 N1 N2 SING Y N 3 PO5 C5 C4 DOUB Y N 4 PO5 C4 C3 SING Y N 5 PO5 C4 H4 SING N N 6 PO5 C6 C5 SING Y N 7 PO5 C5 H5 SING N N 8 PO5 C7 C6 DOUB Y N 9 PO5 C10 C7 SING Y N 10 PO5 C8 C7 SING Y N 11 PO5 C8 N9 DOUB Y N 12 PO5 C8 H8 SING N N 13 PO5 C15 C10 DOUB Y N 14 PO5 C10 N11 SING Y N 15 PO5 C14 C15 SING Y N 16 PO5 C15 H15 SING N N 17 PO5 N16 C17 SING N N 18 PO5 C17 C22 DOUB Y N 19 PO5 C17 C18 SING Y N 20 PO5 C21 C20 DOUB Y N 21 PO5 C19 C20 SING Y N 22 PO5 C20 O23 SING N N 23 PO5 C22 C21 SING Y N 24 PO5 C21 H21 SING N N 25 PO5 C22 H22 SING N N 26 PO5 C24 O23 SING N N 27 PO5 C24 C25 SING N N 28 PO5 C24 H24 SING N N 29 PO5 C24 H24A SING N N 30 PO5 N2 C3 DOUB Y N 31 PO5 C3 N31 SING N N 32 PO5 C12 N11 DOUB Y N 33 PO5 N13 C12 SING Y N 34 PO5 C12 N16 SING N N 35 PO5 C14 N13 DOUB Y N 36 PO5 C14 H14 SING N N 37 PO5 N16 HN16 SING N N 38 PO5 C18 C19 DOUB Y N 39 PO5 C18 H18 SING N N 40 PO5 C19 H19 SING N N 41 PO5 O26 C25 SING N N 42 PO5 C25 C27 SING N N 43 PO5 C25 H25 SING N N 44 PO5 O26 HO26 SING N N 45 PO5 C27 N28 SING N N 46 PO5 C27 H27 SING N N 47 PO5 C27 H27A SING N N 48 PO5 N28 C30 SING N N 49 PO5 N28 C29 SING N N 50 PO5 C29 H29 SING N N 51 PO5 C29 H29A SING N N 52 PO5 C29 H29B SING N N 53 PO5 C30 H30 SING N N 54 PO5 C30 H30A SING N N 55 PO5 C30 H30B SING N N 56 PO5 N31 C36 SING N N 57 PO5 N31 C32 SING N N 58 PO5 C32 C33 SING N N 59 PO5 C32 H32 SING N N 60 PO5 C32 H32A SING N N 61 PO5 C33 O34 SING N N 62 PO5 C33 H33 SING N N 63 PO5 C33 H33A SING N N 64 PO5 C35 O34 SING N N 65 PO5 C36 C35 SING N N 66 PO5 C35 H35 SING N N 67 PO5 C35 H35A SING N N 68 PO5 C36 H36 SING N N 69 PO5 C36 H36A SING N N 70 # 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 PO5 SMILES ACDLabs 10.04 "n4n3ncc(c1nc(ncc1)Nc2ccc(OCC(O)CN(C)C)cc2)c3ccc4N5CCOCC5" PO5 SMILES_CANONICAL CACTVS 3.341 "CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1" PO5 SMILES CACTVS 3.341 "CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1" PO5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O" PO5 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O" PO5 InChI InChI 1.03 "InChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/t19-/m0/s1" PO5 InChIKey InChI 1.03 GBRORGYPYNNDGL-IBGZPJMESA-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 PO5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol" PO5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-dimethylamino-3-[4-[[4-(6-morpholin-4-ylpyrazolo[5,1-f]pyridazin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PO5 "Create component" 2008-09-17 RCSB PO5 "Modify aromatic_flag" 2011-06-04 RCSB PO5 "Modify descriptor" 2011-06-04 RCSB #