data_DXQ # _chem_comp.id DXQ _chem_comp.name "7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H43 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-09 _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 485.665 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXQ _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 3K5K _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 DXQ N1 N1 N 0 1 Y N N -38.777 15.913 47.521 -1.855 -0.206 -0.084 N1 DXQ 1 DXQ C2 C2 C 0 1 Y N N -37.449 15.633 47.504 -1.089 -1.290 -0.014 C2 DXQ 2 DXQ N3 N3 N 0 1 Y N N -37.003 14.450 48.014 0.229 -1.231 0.032 N3 DXQ 3 DXQ C4 C4 C 0 1 Y N N -37.857 13.528 48.524 0.856 -0.044 0.009 C4 DXQ 4 DXQ C5 C5 C 0 1 Y N N -39.223 13.822 48.545 0.079 1.137 -0.066 C5 DXQ 5 DXQ C6 C6 C 0 1 Y N N -39.674 15.042 48.026 -1.331 1.011 -0.112 C6 DXQ 6 DXQ CAA CAA C 0 1 N N N -41.922 11.081 50.054 1.839 4.823 -0.146 CAA DXQ 7 DXQ CAB CAB C 0 1 N N N -38.576 5.933 48.478 9.438 -1.747 0.628 CAB DXQ 8 DXQ CAC CAC C 0 1 N N N -36.248 5.814 48.713 9.112 0.062 -0.948 CAC DXQ 9 DXQ CAD CAD C 0 1 N N N -35.361 20.380 48.645 -4.775 -5.507 0.164 CAD DXQ 10 DXQ CAE CAE C 0 1 N N N -44.499 19.153 46.156 -7.682 2.967 0.535 CAE DXQ 11 DXQ CAF CAF C 0 1 Y N N -37.395 12.309 49.046 2.253 0.052 0.056 CAF DXQ 12 DXQ CAG CAG C 0 1 Y N N -40.133 12.904 49.076 0.710 2.388 -0.092 CAG DXQ 13 DXQ CAH CAH C 0 1 N N N -36.460 8.288 50.586 6.436 0.474 0.193 CAH DXQ 14 DXQ CAI CAI C 0 1 N N N -34.300 16.847 48.141 -1.244 -4.843 0.659 CAI DXQ 15 DXQ CAJ CAJ C 0 1 N N N -36.609 9.646 49.858 4.938 0.167 0.150 CAJ DXQ 16 DXQ CAK CAK C 0 1 N N N -41.786 16.516 46.007 -4.214 3.199 -0.913 CAK DXQ 17 DXQ CAL CAL C 0 1 N N N -41.687 17.673 48.198 -4.143 1.862 1.193 CAL DXQ 18 DXQ CAM CAM C 0 1 N N N -37.532 7.236 50.218 7.224 -0.835 0.273 CAM DXQ 19 DXQ CAN CAN C 0 1 N N N -34.922 18.037 48.904 -2.405 -5.399 -0.191 CAN DXQ 20 DXQ CAO CAO C 0 1 N N N -35.132 16.251 46.987 -0.691 -3.616 0.091 CAO DXQ 21 DXQ CAP CAP C 0 1 N N N -42.996 17.367 45.581 -5.739 3.064 -0.904 CAP DXQ 22 DXQ CAQ CAQ C 0 1 N N N -42.938 18.504 47.871 -5.670 1.765 1.140 CAQ DXQ 23 DXQ CAR CAR C 0 1 N N N -36.917 18.820 47.746 -3.826 -3.497 -0.822 CAR DXQ 24 DXQ CAS CAS C 0 1 N N N -37.106 17.855 46.570 -2.536 -2.721 -1.147 CAS DXQ 25 DXQ NAV NAV N 0 1 N N N -40.995 15.256 48.073 -2.138 2.127 -0.185 NAV DXQ 26 DXQ OAW OAW O 0 1 N N N -40.533 10.767 50.118 2.684 3.673 -0.071 OAW DXQ 27 DXQ OAX OAX O 0 1 N N N -37.933 10.169 50.101 4.203 1.390 0.076 OAX DXQ 28 DXQ CAY CAY C 0 1 Y N N -39.677 11.686 49.594 2.073 2.459 -0.045 CAY DXQ 29 DXQ CAZ CAZ C 0 1 Y N N -38.308 11.380 49.572 2.849 1.294 0.031 CAZ DXQ 30 DXQ CBE CBE C 0 1 N N N -41.867 16.320 47.516 -3.594 1.976 -0.232 CBE DXQ 31 DXQ NBF NBF N 0 1 N N N -37.392 6.720 48.831 8.662 -0.540 0.314 NBF DXQ 32 DXQ NBG NBG N 0 1 N N N -35.485 19.055 47.996 -3.594 -4.636 0.097 NBG DXQ 33 DXQ NBH NBH N 0 1 N N N -43.162 18.595 46.407 -6.214 2.959 0.481 NBH DXQ 34 DXQ NBI NBI N 0 1 N N N -36.581 16.544 47.005 -1.698 -2.532 0.012 NBI DXQ 35 DXQ HAA HAA H 0 1 N N N -42.504 10.265 50.507 2.452 5.725 -0.159 HAA DXQ 36 DXQ HAAA HAAA H 0 0 N N N -42.112 12.015 50.603 1.243 4.777 -1.057 HAAA DXQ 37 DXQ HAAB HAAB H 0 0 N N N -42.222 11.205 49.003 1.178 4.846 0.720 HAAB DXQ 38 DXQ HAB HAB H 0 1 N N N -39.473 6.566 48.549 10.500 -1.500 0.652 HAB DXQ 39 DXQ HABA HABA H 0 0 N N N -38.473 5.558 47.449 9.133 -2.133 1.600 HABA DXQ 40 DXQ HABB HABB H 0 0 N N N -38.671 5.084 49.170 9.259 -2.503 -0.136 HABB DXQ 41 DXQ HAC HAC H 0 1 N N N -35.324 6.354 48.968 8.986 -0.655 -1.758 HAC DXQ 42 DXQ HACA HACA H 0 0 N N N -36.379 4.966 49.402 8.521 0.954 -1.156 HACA DXQ 43 DXQ HACB HACB H 0 0 N N N -36.181 5.441 47.680 10.164 0.335 -0.865 HACB DXQ 44 DXQ HAD HAD H 0 1 N N N -35.776 21.154 47.982 -4.636 -6.248 0.951 HAD DXQ 45 DXQ HADA HADA H 0 0 N N N -35.915 20.376 49.595 -5.658 -4.906 0.383 HADA DXQ 46 DXQ HADB HADB H 0 0 N N N -34.300 20.595 48.840 -4.908 -6.012 -0.793 HADB DXQ 47 DXQ HAE HAE H 0 1 N N N -44.637 20.062 46.760 -8.072 2.122 -0.033 HAE DXQ 48 DXQ HAEA HAEA H 0 0 N N N -44.597 19.403 45.089 -8.008 2.887 1.573 HAEA DXQ 49 DXQ HAEB HAEB H 0 0 N N N -45.263 18.411 46.431 -8.057 3.896 0.107 HAEB DXQ 50 DXQ HAF HAF H 0 1 N N N -36.338 12.086 49.043 2.858 -0.840 0.114 HAF DXQ 51 DXQ HAG HAG H 0 1 N N N -41.188 13.134 49.087 0.121 3.291 -0.149 HAG DXQ 52 DXQ HAH HAH H 0 1 N N N -35.477 7.872 50.322 6.722 1.016 -0.708 HAH DXQ 53 DXQ HAHA HAHA H 0 0 N N N -36.533 8.477 51.667 6.657 1.085 1.069 HAHA DXQ 54 DXQ HAI HAI H 0 1 N N N -33.352 17.200 47.708 -1.609 -4.635 1.665 HAI DXQ 55 DXQ HAIA HAIA H 0 0 N N N -34.139 16.042 48.873 -0.456 -5.594 0.717 HAIA DXQ 56 DXQ HAJ HAJ H 0 1 N N N -35.857 10.353 50.239 4.718 -0.443 -0.725 HAJ DXQ 57 DXQ HAJA HAJA H 0 0 N N N -36.461 9.504 48.777 4.652 -0.375 1.052 HAJA DXQ 58 DXQ HAK HAK H 0 1 N N N -41.812 15.541 45.498 -3.860 3.262 -1.941 HAK DXQ 59 DXQ HAKA HAKA H 0 0 N N N -40.850 17.031 45.743 -3.926 4.101 -0.373 HAKA DXQ 60 DXQ HAL HAL H 0 1 N N N -40.784 18.175 47.821 -3.854 2.743 1.766 HAL DXQ 61 DXQ HALA HALA H 0 0 N N N -41.587 17.543 49.286 -3.738 0.968 1.668 HALA DXQ 62 DXQ HAM HAM H 0 1 N N N -37.436 6.388 50.913 6.938 -1.377 1.174 HAM DXQ 63 DXQ HAMA HAMA H 0 0 N N N -38.522 7.705 50.313 7.003 -1.445 -0.603 HAMA DXQ 64 DXQ HAN HAN H 0 1 N N N -35.730 17.656 49.546 -2.159 -5.307 -1.250 HAN DXQ 65 DXQ HANA HANA H 0 0 N N N -34.138 18.509 49.514 -2.572 -6.446 0.058 HANA DXQ 66 DXQ HAO HAO H 0 1 N N N -34.728 16.659 46.049 0.141 -3.282 0.711 HAO DXQ 67 DXQ HAOA HAOA H 0 0 N N N -35.020 15.158 47.034 -0.319 -3.826 -0.912 HAOA DXQ 68 DXQ HAP HAP H 0 1 N N N -42.853 17.671 44.534 -6.184 3.940 -1.375 HAP DXQ 69 DXQ HAPA HAPA H 0 0 N N N -43.904 16.754 45.686 -6.027 2.169 -1.456 HAPA DXQ 70 DXQ HAQ HAQ H 0 1 N N N -43.813 18.025 48.335 -5.958 0.876 0.579 HAQ DXQ 71 DXQ HAQA HAQA H 0 0 N N N -42.805 19.519 48.273 -6.065 1.698 2.154 HAQA DXQ 72 DXQ HAR HAR H 0 1 N N N -37.403 19.778 47.508 -4.540 -2.813 -0.363 HAR DXQ 73 DXQ HARA HARA H 0 0 N N N -37.373 18.384 48.647 -4.252 -3.875 -1.751 HARA DXQ 74 DXQ HAS HAS H 0 1 N N N -38.171 17.773 46.309 -1.975 -3.272 -1.902 HAS DXQ 75 DXQ HASA HASA H 0 0 N N N -36.556 18.214 45.688 -2.804 -1.745 -1.551 HASA DXQ 76 DXQ HNAV HNAV H 0 0 N N N -41.360 14.433 47.638 -1.742 3.012 -0.205 HNAV DXQ 77 DXQ HBE HBE H 0 1 N N N -42.870 15.926 47.738 -3.850 1.078 -0.794 HBE DXQ 78 # 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 DXQ N1 C2 DOUB Y N 1 DXQ N1 C6 SING Y N 2 DXQ C2 N3 SING Y N 3 DXQ C2 NBI SING N N 4 DXQ N3 C4 DOUB Y N 5 DXQ C4 C5 SING Y N 6 DXQ C4 CAF SING Y N 7 DXQ C5 C6 DOUB Y N 8 DXQ C5 CAG SING Y N 9 DXQ C6 NAV SING N N 10 DXQ CAA OAW SING N N 11 DXQ CAB NBF SING N N 12 DXQ CAC NBF SING N N 13 DXQ CAD NBG SING N N 14 DXQ CAE NBH SING N N 15 DXQ CAF CAZ DOUB Y N 16 DXQ CAG CAY DOUB Y N 17 DXQ CAH CAJ SING N N 18 DXQ CAH CAM SING N N 19 DXQ CAI CAN SING N N 20 DXQ CAI CAO SING N N 21 DXQ CAJ OAX SING N N 22 DXQ CAK CAP SING N N 23 DXQ CAK CBE SING N N 24 DXQ CAL CAQ SING N N 25 DXQ CAL CBE SING N N 26 DXQ CAM NBF SING N N 27 DXQ CAN NBG SING N N 28 DXQ CAO NBI SING N N 29 DXQ CAP NBH SING N N 30 DXQ CAQ NBH SING N N 31 DXQ CAR CAS SING N N 32 DXQ CAR NBG SING N N 33 DXQ CAS NBI SING N N 34 DXQ NAV CBE SING N N 35 DXQ OAW CAY SING N N 36 DXQ OAX CAZ SING N N 37 DXQ CAY CAZ SING Y N 38 DXQ CAA HAA SING N N 39 DXQ CAA HAAA SING N N 40 DXQ CAA HAAB SING N N 41 DXQ CAB HAB SING N N 42 DXQ CAB HABA SING N N 43 DXQ CAB HABB SING N N 44 DXQ CAC HAC SING N N 45 DXQ CAC HACA SING N N 46 DXQ CAC HACB SING N N 47 DXQ CAD HAD SING N N 48 DXQ CAD HADA SING N N 49 DXQ CAD HADB SING N N 50 DXQ CAE HAE SING N N 51 DXQ CAE HAEA SING N N 52 DXQ CAE HAEB SING N N 53 DXQ CAF HAF SING N N 54 DXQ CAG HAG SING N N 55 DXQ CAH HAH SING N N 56 DXQ CAH HAHA SING N N 57 DXQ CAI HAI SING N N 58 DXQ CAI HAIA SING N N 59 DXQ CAJ HAJ SING N N 60 DXQ CAJ HAJA SING N N 61 DXQ CAK HAK SING N N 62 DXQ CAK HAKA SING N N 63 DXQ CAL HAL SING N N 64 DXQ CAL HALA SING N N 65 DXQ CAM HAM SING N N 66 DXQ CAM HAMA SING N N 67 DXQ CAN HAN SING N N 68 DXQ CAN HANA SING N N 69 DXQ CAO HAO SING N N 70 DXQ CAO HAOA SING N N 71 DXQ CAP HAP SING N N 72 DXQ CAP HAPA SING N N 73 DXQ CAQ HAQ SING N N 74 DXQ CAQ HAQA SING N N 75 DXQ CAR HAR SING N N 76 DXQ CAR HARA SING N N 77 DXQ CAS HAS SING N N 78 DXQ CAS HASA SING N N 79 DXQ NAV HNAV SING N N 80 DXQ CBE HBE SING N N 81 # 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 DXQ SMILES ACDLabs 11.02 "O(c3cc2nc(nc(NC1CCN(C)CC1)c2cc3OC)N4CCCN(C)CC4)CCCN(C)C" DXQ SMILES_CANONICAL CACTVS 3.352 "COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4" DXQ SMILES CACTVS 3.352 "COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N4CCCN(C)CC4" DXQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N@]1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C" DXQ SMILES "OpenEye OEToolkits" 1.7.0 "CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)C)OC)OCCCN(C)C" DXQ InChI InChI 1.03 "InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)" DXQ InChIKey InChI 1.03 XIVUGRBSBIXXJE-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 DXQ "SYSTEMATIC NAME" ACDLabs 11.02 "7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine" DXQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-[3-(dimethylamino)propoxy]-6-methoxy-2-[(4S)-4-methyl-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DXQ "Create component" 2009-10-09 RCSB DXQ "Modify aromatic_flag" 2011-06-04 RCSB DXQ "Modify descriptor" 2011-06-04 RCSB #