data_AQB # _chem_comp.id AQB _chem_comp.name "N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H40 N10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-06 _chem_comp.pdbx_modified_date 2012-10-05 _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 620.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQB _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 3TZ7 _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 AQB N1 N1 N 0 1 Y N N 4.054 3.794 -31.851 2.421 2.657 1.728 N1 AQB 1 AQB C2 C2 C 0 1 Y N N 2.840 3.273 -31.779 2.787 3.850 2.171 C2 AQB 2 AQB N3 N3 N 0 1 Y N N 1.894 3.868 -31.075 3.989 4.342 1.988 N3 AQB 3 AQB C4 C4 C 0 1 Y N N 2.146 5.013 -30.408 4.920 3.638 1.327 C4 AQB 4 AQB C5 C5 C 0 1 Y N N 3.424 5.599 -30.453 4.577 2.355 0.834 C5 AQB 5 AQB C6 C6 C 0 1 Y N N 4.408 4.937 -31.217 3.264 1.878 1.063 C6 AQB 6 AQB CAA CAA C 0 1 N N N 5.200 12.354 -23.022 10.567 -5.306 -2.094 CAA AQB 7 AQB CAB CAB C 0 1 N N N 6.532 10.739 -24.241 9.883 -4.722 0.154 CAB AQB 8 AQB CAC CAC C 0 1 N N N 12.147 -4.512 -32.442 -6.467 1.909 -4.063 CAC AQB 9 AQB CAD CAD C 0 1 N N N 14.485 -4.074 -31.638 -6.318 3.566 -2.199 CAD AQB 10 AQB CAE CAE C 0 1 N N N 12.534 -3.552 -30.168 -8.516 2.526 -2.774 CAE AQB 11 AQB NAF NAF N 0 1 N N N 15.385 4.011 -33.461 -10.768 -2.420 1.953 NAF AQB 12 AQB OAG OAG O 0 1 N N N 4.709 9.350 -28.961 6.969 -0.532 0.086 OAG AQB 13 AQB OAH OAH O 0 1 N N N 10.100 0.800 -31.627 -3.121 0.587 -0.309 OAH AQB 14 AQB CAI CAI C 0 1 Y N N 16.414 0.928 -35.120 -7.450 -3.834 1.237 CAI AQB 15 AQB CAJ CAJ C 0 1 Y N N 16.372 2.274 -34.749 -8.745 -3.713 1.703 CAJ AQB 16 AQB CAK CAK C 0 1 Y N N 15.508 0.032 -34.560 -6.861 -2.790 0.548 CAK AQB 17 AQB CAL CAL C 0 1 Y N N 9.151 4.322 -31.890 -0.800 0.773 0.774 CAL AQB 18 AQB CAM CAM C 0 1 Y N N 7.715 2.790 -33.039 -0.082 -1.502 1.084 CAM AQB 19 AQB CAN CAN C 0 1 Y N N 8.034 5.049 -31.453 0.516 1.171 0.646 CAN AQB 20 AQB CAO CAO C 0 1 Y N N 6.600 3.520 -32.602 1.234 -1.104 0.956 CAO AQB 21 AQB CAP CAP C 0 1 Y N N 1.342 6.780 -28.972 7.126 3.386 0.439 CAP AQB 22 AQB CAR CAR C 0 1 Y N N 1.115 5.602 -29.672 6.213 4.136 1.115 CAR AQB 23 AQB CAS CAS C 0 1 Y N N 14.530 1.821 -33.259 -8.869 -1.492 0.790 CAS AQB 24 AQB CAT CAT C 0 1 Y N N 11.935 -1.334 -32.339 -5.491 0.867 -1.145 CAT AQB 25 AQB CAU CAU C 0 1 Y N N 3.644 6.794 -29.740 5.530 1.600 0.141 CAU AQB 26 AQB CAV CAV C 0 1 N N N 4.824 10.917 -26.548 8.725 -2.245 -0.922 CAV AQB 27 AQB CAW CAW C 0 1 N N N 3.514 10.597 -27.293 8.897 -0.762 -1.255 CAW AQB 28 AQB CAX CAX C 0 1 N N N 4.617 11.872 -25.348 9.836 -3.052 -1.599 CAX AQB 29 AQB NBA NBA N 0 1 Y N N 14.073 -1.500 -32.700 -7.616 0.321 -1.252 NBA AQB 30 AQB NBB NBB N 0 1 N N N 2.701 8.528 -28.271 7.753 1.370 -0.743 NBB AQB 31 AQB NBC NBC N 0 1 N N N 10.099 2.496 -33.109 -2.438 -0.968 1.122 NBC AQB 32 AQB NBD NBD N 0 1 N N N 11.700 0.889 -33.219 -4.665 -0.826 0.434 NBD AQB 33 AQB NBE NBE N 0 1 N N N 5.675 5.394 -31.348 2.871 0.637 0.607 NBE AQB 34 AQB CBF CBF C 0 1 N N N 3.700 9.420 -28.263 7.804 0.032 -0.589 CBF AQB 35 AQB CBG CBG C 0 1 N N N 10.605 1.361 -32.599 -3.398 -0.368 0.391 CBG AQB 36 AQB CBH CBH C 0 1 Y N N 15.431 2.725 -33.819 -9.459 -2.542 1.482 CBH AQB 37 AQB CBI CBI C 0 1 Y N N 9.009 3.175 -32.679 -1.103 -0.565 0.993 CBI AQB 38 AQB CBJ CBJ C 0 1 Y N N 6.735 4.661 -31.795 1.537 0.233 0.737 CBJ AQB 39 AQB CBK CBK C 0 1 Y N N 2.595 7.394 -29.001 6.794 2.119 -0.051 CBK AQB 40 AQB CBL CBL C 0 1 Y N N 14.562 0.477 -33.632 -7.569 -1.617 0.323 CBL AQB 41 AQB CBM CBM C 0 1 Y N N 13.004 -2.131 -32.221 -6.733 1.171 -1.711 CBM AQB 42 AQB CBN CBN C 0 1 Y N N 12.401 -0.218 -32.896 -5.657 -0.205 -0.323 CBN AQB 43 AQB NBR NBR N 0 1 N N N 5.179 11.324 -24.082 9.671 -4.476 -1.279 NBR AQB 44 AQB NBS NBS N 0 1 Y N N 13.711 -0.392 -33.094 -6.970 -0.559 -0.375 NBS AQB 45 AQB CBT CBT C 0 1 N N N 13.038 -3.565 -31.618 -7.008 2.289 -2.683 CBT AQB 46 AQB H2 H2 H 0 1 N N N 2.621 2.353 -32.300 2.062 4.445 2.707 H2 AQB 47 AQB HAA HAA H 0 1 N N N 4.194 12.784 -22.908 10.425 -6.356 -1.837 HAA AQB 48 AQB HAAA HAAA H 0 0 N N N 5.512 11.896 -22.072 10.341 -5.157 -3.150 HAAA AQB 49 AQB HAAB HAAB H 0 0 N N N 5.910 13.148 -23.297 11.602 -5.022 -1.900 HAAB AQB 50 AQB HAB HAB H 0 1 N N N 6.511 9.974 -25.031 10.914 -4.483 0.415 HAB AQB 51 AQB HABA HABA H 0 0 N N N 7.244 11.531 -24.518 9.207 -4.095 0.735 HABA AQB 52 AQB HABB HABB H 0 0 N N N 6.846 10.279 -23.293 9.686 -5.771 0.376 HABB AQB 53 AQB HAC HAC H 0 1 N N N 11.110 -4.146 -32.427 -5.392 1.740 -3.998 HAC AQB 54 AQB HACA HACA H 0 0 N N N 12.509 -4.545 -33.480 -6.958 0.998 -4.407 HACA AQB 55 AQB HACB HACB H 0 0 N N N 12.186 -5.522 -32.008 -6.666 2.717 -4.766 HACB AQB 56 AQB HAD HAD H 0 1 N N N 15.121 -3.397 -31.049 -6.517 4.375 -2.903 HAD AQB 57 AQB HADA HADA H 0 0 N N N 14.524 -5.084 -31.204 -6.703 3.837 -1.216 HADA AQB 58 AQB HADB HADB H 0 0 N N N 14.848 -4.107 -32.676 -5.244 3.397 -2.135 HADB AQB 59 AQB HAE HAE H 0 1 N N N 13.162 -2.878 -29.567 -9.007 1.616 -3.118 HAE AQB 60 AQB HAEA HAEA H 0 0 N N N 11.492 -3.199 -30.145 -8.901 2.797 -1.791 HAEA AQB 61 AQB HAEB HAEB H 0 0 N N N 12.586 -4.569 -29.753 -8.715 3.335 -3.477 HAEB AQB 62 AQB HNAF HNAF H 0 0 N N N 14.654 4.145 -32.792 -11.179 -3.154 2.436 HNAF AQB 63 AQB HNAA HNAA H 0 0 N N N 16.260 4.276 -33.056 -11.265 -1.602 1.798 HNAA AQB 64 AQB HAI HAI H 0 1 N N N 17.145 0.585 -35.837 -6.896 -4.744 1.414 HAI AQB 65 AQB HAJ HAJ H 0 1 N N N 17.072 2.972 -35.184 -9.203 -4.530 2.241 HAJ AQB 66 AQB HAK HAK H 0 1 N N N 15.536 -1.010 -34.843 -5.849 -2.888 0.185 HAK AQB 67 AQB HAL HAL H 0 1 N N N 10.140 4.654 -31.612 -1.594 1.502 0.708 HAL AQB 68 AQB HAM HAM H 0 1 N N N 7.572 1.919 -33.662 -0.318 -2.542 1.254 HAM AQB 69 AQB HAN HAN H 0 1 N N N 8.180 5.926 -30.840 0.751 2.211 0.475 HAN AQB 70 AQB HAO HAO H 0 1 N N N 5.612 3.196 -32.894 2.027 -1.833 1.027 HAO AQB 71 AQB HAP HAP H 0 1 N N N 0.541 7.225 -28.400 8.120 3.775 0.278 HAP AQB 72 AQB HAR HAR H 0 1 N N N 0.139 5.140 -29.647 6.484 5.113 1.487 HAR AQB 73 AQB HAS HAS H 0 1 N N N 13.805 2.162 -32.534 -9.422 -0.581 0.617 HAS AQB 74 AQB HAT HAT H 0 1 N N N 10.918 -1.549 -32.047 -4.563 1.387 -1.332 HAT AQB 75 AQB HAU HAU H 0 1 N N N 4.620 7.256 -29.757 5.279 0.621 -0.239 HAU AQB 76 AQB HAV HAV H 0 1 N N N 5.247 9.974 -26.171 8.782 -2.384 0.157 HAV AQB 77 AQB HAVA HAVA H 0 0 N N N 5.517 11.396 -27.256 7.756 -2.589 -1.283 HAVA AQB 78 AQB HAW HAW H 0 1 N N N 2.741 10.333 -26.557 9.867 -0.419 -0.895 HAW AQB 79 AQB HAWA HAWA H 0 0 N N N 3.203 11.484 -27.864 8.841 -0.623 -2.335 HAWA AQB 80 AQB HAX HAX H 0 1 N N N 5.120 12.825 -25.569 9.779 -2.913 -2.678 HAX AQB 81 AQB HAXA HAXA H 0 0 N N N 3.537 12.031 -25.211 10.805 -2.709 -1.238 HAXA AQB 82 AQB HNBB HNBB H 0 0 N N N 1.935 8.726 -27.659 8.381 1.815 -1.334 HNBB AQB 83 AQB HNBC HNBC H 0 0 N N N 10.582 2.883 -33.895 -2.672 -1.680 1.739 HNBC AQB 84 AQB HNBE HNBE H 0 0 N N N 5.848 6.346 -31.097 3.519 0.043 0.197 HNBE AQB 85 AQB HNBD HNBD H 0 0 N N N 12.031 1.414 -34.003 -4.886 -1.588 0.993 HNBD AQB 86 # 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 AQB N1 C2 DOUB Y N 1 AQB N1 C6 SING Y N 2 AQB C2 N3 SING Y N 3 AQB N3 C4 DOUB Y N 4 AQB C4 C5 SING Y N 5 AQB C4 CAR SING Y N 6 AQB C5 C6 DOUB Y N 7 AQB C5 CAU SING Y N 8 AQB C6 NBE SING N N 9 AQB CAA NBR SING N N 10 AQB CAB NBR SING N N 11 AQB CAC CBT SING N N 12 AQB CAD CBT SING N N 13 AQB CAE CBT SING N N 14 AQB NAF CBH SING N N 15 AQB OAG CBF DOUB N N 16 AQB OAH CBG DOUB N N 17 AQB CAI CAJ DOUB Y N 18 AQB CAI CAK SING Y N 19 AQB CAJ CBH SING Y N 20 AQB CAK CBL DOUB Y N 21 AQB CAL CAN DOUB Y N 22 AQB CAL CBI SING Y N 23 AQB CAM CAO SING Y N 24 AQB CAM CBI DOUB Y N 25 AQB CAN CBJ SING Y N 26 AQB CAO CBJ DOUB Y N 27 AQB CAP CAR DOUB Y N 28 AQB CAP CBK SING Y N 29 AQB CAS CBH DOUB Y N 30 AQB CAS CBL SING Y N 31 AQB CAT CBM SING Y N 32 AQB CAT CBN DOUB Y N 33 AQB CAU CBK DOUB Y N 34 AQB CAV CAW SING N N 35 AQB CAV CAX SING N N 36 AQB CAW CBF SING N N 37 AQB CAX NBR SING N N 38 AQB NBA CBM DOUB Y N 39 AQB NBA NBS SING Y N 40 AQB NBB CBF SING N N 41 AQB NBB CBK SING N N 42 AQB NBC CBG SING N N 43 AQB NBC CBI SING N N 44 AQB NBD CBG SING N N 45 AQB NBD CBN SING N N 46 AQB NBE CBJ SING N N 47 AQB CBL NBS SING N N 48 AQB CBM CBT SING N N 49 AQB CBN NBS SING Y N 50 AQB C2 H2 SING N N 51 AQB CAA HAA SING N N 52 AQB CAA HAAA SING N N 53 AQB CAA HAAB SING N N 54 AQB CAB HAB SING N N 55 AQB CAB HABA SING N N 56 AQB CAB HABB SING N N 57 AQB CAC HAC SING N N 58 AQB CAC HACA SING N N 59 AQB CAC HACB SING N N 60 AQB CAD HAD SING N N 61 AQB CAD HADA SING N N 62 AQB CAD HADB SING N N 63 AQB CAE HAE SING N N 64 AQB CAE HAEA SING N N 65 AQB CAE HAEB SING N N 66 AQB NAF HNAF SING N N 67 AQB NAF HNAA SING N N 68 AQB CAI HAI SING N N 69 AQB CAJ HAJ SING N N 70 AQB CAK HAK SING N N 71 AQB CAL HAL SING N N 72 AQB CAM HAM SING N N 73 AQB CAN HAN SING N N 74 AQB CAO HAO SING N N 75 AQB CAP HAP SING N N 76 AQB CAR HAR SING N N 77 AQB CAS HAS SING N N 78 AQB CAT HAT SING N N 79 AQB CAU HAU SING N N 80 AQB CAV HAV SING N N 81 AQB CAV HAVA SING N N 82 AQB CAW HAW SING N N 83 AQB CAW HAWA SING N N 84 AQB CAX HAX SING N N 85 AQB CAX HAXA SING N N 86 AQB NBB HNBB SING N N 87 AQB NBC HNBC SING N N 88 AQB NBE HNBE SING N N 89 AQB NBD HNBD SING N N 90 # 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 AQB SMILES ACDLabs 12.01 "O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCCN(C)C" AQB InChI InChI 1.03 "InChI=1S/C34H40N10O2/c1-34(2,3)29-20-30(44(42-29)26-9-6-8-22(35)18-26)41-33(46)40-24-13-11-23(12-14-24)39-32-27-19-25(15-16-28(27)36-21-37-32)38-31(45)10-7-17-43(4)5/h6,8-9,11-16,18-21H,7,10,17,35H2,1-5H3,(H,38,45)(H,36,37,39)(H2,40,41,46)" AQB InChIKey InChI 1.03 WIVSUJLYDAGUDC-UHFFFAOYSA-N AQB SMILES_CANONICAL CACTVS 3.370 "CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1" AQB SMILES CACTVS 3.370 "CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1" AQB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C" AQB SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)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 AQB "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide" AQB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[4-[[4-[[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylamino]phenyl]amino]quinazolin-6-yl]-4-(dimethylamino)butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQB "Create component" 2011-10-06 PDBJ AQB "Initial release" 2012-10-05 RCSB #