data_AQM # _chem_comp.id AQM _chem_comp.name "N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H43 N11 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 661.799 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQM _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 3TZ8 _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 AQM N1 N1 N 0 1 Y N N -5.345 3.674 31.076 -1.411 3.115 -1.661 N1 AQM 1 AQM C2 C2 C 0 1 Y N N -4.106 3.207 30.978 -1.687 4.357 -2.028 C2 AQM 2 AQM N3 N3 N 0 1 Y N N -3.176 3.852 30.298 -2.858 4.915 -1.835 N3 AQM 3 AQM C4 C4 C 0 1 Y N N -3.459 5.004 29.679 -3.849 4.231 -1.243 C4 AQM 4 AQM C5 C5 C 0 1 Y N N -4.752 5.530 29.752 -3.603 2.898 -0.832 C5 AQM 5 AQM C6 C6 C 0 1 Y N N -5.718 4.823 30.482 -2.318 2.351 -1.067 C6 AQM 6 AQM CAA CAA C 0 1 N N N -6.538 12.991 20.994 -11.572 -4.356 -0.407 CAA AQM 7 AQM CAB CAB C 0 1 N N N -13.634 -3.473 28.380 7.268 1.387 4.237 CAB AQM 8 AQM CAC CAC C 0 1 N N N -13.374 -4.624 30.576 7.273 3.172 2.489 CAC AQM 9 AQM CAD CAD C 0 1 N N N -15.654 -4.148 29.658 9.384 1.952 3.034 CAD AQM 10 AQM NAE NAE N 0 1 N N N -16.904 3.755 32.023 11.420 -2.805 -1.978 NAE AQM 11 AQM OAF OAF O 0 1 N N N -6.354 9.022 28.507 -6.195 0.133 -0.331 OAF AQM 12 AQM OAG OAG O 0 1 N N N -11.528 0.802 30.292 3.934 0.547 0.337 OAG AQM 13 AQM CAH CAH C 0 1 Y N N -18.036 0.529 33.219 8.002 -4.038 -1.425 CAH AQM 14 AQM CAI CAI C 0 1 Y N N -17.990 1.903 32.996 9.312 -3.974 -1.857 CAI AQM 15 AQM CAJ CAJ C 0 1 Y N N -17.030 -0.289 32.696 7.465 -3.007 -0.678 CAJ AQM 16 AQM CAK CAK C 0 1 Y N N -9.365 3.383 32.661 1.657 0.960 -0.776 CAK AQM 17 AQM CAL CAL C 0 1 Y N N -10.020 3.234 30.368 0.800 -1.236 -1.255 CAL AQM 18 AQM CAM CAM C 0 1 Y N N -8.269 4.175 32.300 0.367 1.435 -0.647 CAM AQM 19 AQM CAN CAN C 0 1 Y N N -8.919 4.017 30.002 -0.490 -0.761 -1.127 CAN AQM 20 AQM CAO CAO C 0 1 Y N N -2.745 6.861 28.307 -6.087 4.068 -0.417 CAO AQM 21 AQM CAQ CAQ C 0 1 Y N N -2.459 5.663 28.962 -5.111 4.799 -1.022 CAQ AQM 22 AQM CAR CAR C 0 1 Y N N -15.944 1.624 31.716 9.559 -1.832 -0.791 CAR AQM 23 AQM CAS CAS C 0 1 Y N N -13.192 -1.529 30.868 6.297 0.611 1.236 CAS AQM 24 AQM CAT CAT C 0 1 Y N N -5.033 6.732 29.096 -4.619 2.164 -0.212 CAT AQM 25 AQM CAU CAU C 0 1 N N N -5.393 10.512 26.872 -8.166 -0.057 0.953 CAU AQM 26 AQM CAV CAV C 0 1 N N N -6.670 10.572 26.013 -8.083 -1.523 0.522 CAV AQM 27 AQM CAW CAW C 0 1 N N N -5.815 12.751 23.267 -10.196 -4.455 1.584 CAW AQM 28 AQM CAX CAX C 0 1 N N N -7.605 11.308 22.397 -11.642 -2.551 1.206 CAX AQM 29 AQM CAY CAY C 0 1 N N N -5.357 11.725 24.311 -9.042 -3.714 0.905 CAY AQM 30 AQM CAZ CAZ C 0 1 N N N -7.694 10.844 23.877 -10.488 -1.809 0.526 CAZ AQM 31 AQM NBC NBC N 0 1 Y N N -15.361 -1.643 30.890 8.379 -0.081 1.347 NBC AQM 32 AQM NBD NBD N 0 1 N N N -4.266 8.550 27.708 -6.873 2.024 0.612 NBD AQM 33 AQM NBE NBE N 0 1 N N N -11.324 2.139 32.096 3.186 -0.859 -1.211 NBE AQM 34 AQM NBF NBF N 0 1 N N N -12.988 0.567 31.993 5.400 -0.913 -0.472 NBF AQM 35 AQM NBG NBG N 0 1 N N N -6.980 5.264 30.601 -2.018 1.058 -0.691 NBG AQM 36 AQM CBH CBH C 0 1 N N N -5.390 9.277 27.779 -7.007 0.705 0.365 CBH AQM 37 AQM CBI CBI C 0 1 N N N -11.925 1.149 31.407 4.165 -0.375 -0.421 CBI AQM 38 AQM CBJ CBJ C 0 1 Y N N -16.945 2.447 32.245 10.095 -2.870 -1.541 CBJ AQM 39 AQM CBK CBK C 0 1 Y N N -10.255 2.886 31.704 1.877 -0.377 -1.081 CBK AQM 40 AQM CBL CBL C 0 1 Y N N -8.028 4.495 30.963 -0.710 0.576 -0.822 CBL AQM 41 AQM CBM CBM C 0 1 Y N N -4.029 7.407 28.379 -5.851 2.751 -0.009 CBM AQM 42 AQM CBN CBN C 0 1 Y N N -15.976 0.247 31.945 8.243 -1.901 -0.359 CBN AQM 43 AQM CBO CBO C 0 1 Y N N -14.248 -2.263 30.509 7.542 0.793 1.845 CBO AQM 44 AQM CBP CBP C 0 1 Y N N -13.705 -0.448 31.461 6.412 -0.412 0.346 CBP AQM 45 AQM NBT NBT N 0 1 N N N -6.350 12.036 22.098 -11.472 -3.998 1.014 NBT AQM 46 AQM NBU NBU N 0 1 N N N -6.383 10.675 24.564 -9.213 -2.267 1.096 NBU AQM 47 AQM NBV NBV N 0 1 Y N N -15.045 -0.584 31.449 7.698 -0.855 0.399 NBV AQM 48 AQM CBW CBW C 0 1 N N N -14.224 -3.626 29.781 7.865 1.822 2.897 CBW AQM 49 AQM H2 H2 H 0 1 N N N -3.853 2.277 31.466 -0.912 4.937 -2.507 H2 AQM 50 AQM HAA HAA H 0 1 N N N -6.938 12.463 20.116 -11.510 -5.439 -0.514 HAA AQM 51 AQM HAAA HAAA H 0 0 N N N -7.245 13.775 21.304 -12.525 -4.006 -0.803 HAAA AQM 52 AQM HAAB HAAB H 0 0 N N N -5.572 13.449 20.737 -10.755 -3.889 -0.958 HAAB AQM 53 AQM HAB HAB H 0 1 N N N -14.239 -2.758 27.803 6.187 1.295 4.140 HAB AQM 54 AQM HABA HABA H 0 0 N N N -12.601 -3.102 28.456 7.690 0.425 4.528 HABA AQM 55 AQM HABB HABB H 0 0 N N N -13.637 -4.449 27.872 7.502 2.131 4.998 HABB AQM 56 AQM HAC HAC H 0 1 N N N -13.793 -4.740 31.587 7.507 3.917 3.250 HAC AQM 57 AQM HACA HACA H 0 0 N N N -13.377 -5.598 30.064 7.698 3.482 1.535 HACA AQM 58 AQM HACB HACB H 0 0 N N N -12.342 -4.251 30.647 6.191 3.080 2.392 HACB AQM 59 AQM HAD HAD H 0 1 N N N -16.091 -4.263 30.661 9.806 0.990 3.324 HAD AQM 60 AQM HADA HADA H 0 0 N N N -16.256 -3.435 29.076 9.809 2.262 2.079 HADA AQM 61 AQM HADB HADB H 0 0 N N N -15.646 -5.123 29.148 9.618 2.696 3.795 HADB AQM 62 AQM HNAE HNAE H 0 0 N N N -16.098 3.975 31.474 11.795 -3.530 -2.502 HNAE AQM 63 AQM HNAA HNAA H 0 0 N N N -17.729 4.036 31.532 11.967 -2.034 -1.757 HNAA AQM 64 AQM HAH HAH H 0 1 N N N -18.844 0.098 33.792 7.394 -4.895 -1.675 HAH AQM 65 AQM HAI HAI H 0 1 N N N -18.758 2.545 33.402 9.728 -4.781 -2.440 HAI AQM 66 AQM HAJ HAJ H 0 1 N N N -17.066 -1.354 32.874 6.440 -3.060 -0.342 HAJ AQM 67 AQM HAK HAK H 0 1 N N N -9.527 3.150 33.703 2.495 1.629 -0.644 HAK AQM 68 AQM HAL HAL H 0 1 N N N -10.702 2.891 29.604 0.971 -2.276 -1.492 HAL AQM 69 AQM HAM HAM H 0 1 N N N -7.602 4.543 33.065 0.196 2.475 -0.410 HAM AQM 70 AQM HAN HAN H 0 1 N N N -8.757 4.254 28.961 -1.327 -1.429 -1.263 HAN AQM 71 AQM HAO HAO H 0 1 N N N -1.974 7.366 27.744 -7.057 4.511 -0.249 HAO AQM 72 AQM HAQ HAQ H 0 1 N N N -1.464 5.246 28.914 -5.309 5.815 -1.331 HAQ AQM 73 AQM HAR HAR H 0 1 N N N -15.146 2.055 31.130 10.166 -0.973 -0.545 HAR AQM 74 AQM HAS HAS H 0 1 N N N -12.148 -1.760 30.712 5.400 1.178 1.440 HAS AQM 75 AQM HAT HAT H 0 1 N N N -6.030 7.146 29.140 -4.442 1.146 0.105 HAT AQM 76 AQM HAU HAU H 0 1 N N N -4.518 10.467 26.206 -9.102 0.373 0.599 HAU AQM 77 AQM HAUA HAUA H 0 0 N N N -5.344 11.414 27.499 -8.126 0.004 2.041 HAUA AQM 78 AQM HAV HAV H 0 1 N N N -7.249 9.653 26.187 -8.122 -1.585 -0.565 HAV AQM 79 AQM HAVA HAVA H 0 0 N N N -7.250 11.456 26.315 -7.147 -1.954 0.877 HAVA AQM 80 AQM HAW HAW H 0 1 N N N -6.597 13.393 23.698 -10.088 -5.527 1.418 HAW AQM 81 AQM HAWA HAWA H 0 0 N N N -4.961 13.374 22.961 -10.181 -4.248 2.654 HAWA AQM 82 AQM HAX HAX H 0 1 N N N -7.652 10.419 21.751 -11.643 -2.322 2.272 HAX AQM 83 AQM HAXA HAXA H 0 0 N N N -8.452 11.979 22.192 -12.587 -2.234 0.765 HAXA AQM 84 AQM HAY HAY H 0 1 N N N -4.442 11.238 23.943 -8.097 -4.030 1.346 HAY AQM 85 AQM HAYA HAYA H 0 0 N N N -5.158 12.253 25.255 -9.041 -3.942 -0.161 HAYA AQM 86 AQM HAZ HAZ H 0 1 N N N -8.266 11.603 24.431 -10.503 -2.016 -0.544 HAZ AQM 87 AQM HAZA HAZA H 0 0 N N N -8.206 9.871 23.891 -10.597 -0.738 0.692 HAZA AQM 88 AQM HNBD HNBD H 0 0 N N N -3.542 8.885 27.105 -7.485 2.468 1.219 HNBD AQM 89 AQM HNBE HNBE H 0 0 N N N -11.706 2.349 32.996 3.388 -1.542 -1.871 HNBE AQM 90 AQM HNBG HNBG H 0 0 N N N -7.156 6.229 30.408 -2.713 0.483 -0.335 HNBG AQM 91 AQM HNBF HNBF H 0 0 N N N -13.268 0.911 32.889 5.584 -1.648 -1.077 HNBF AQM 92 # 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 AQM N1 C2 DOUB Y N 1 AQM N1 C6 SING Y N 2 AQM C2 N3 SING Y N 3 AQM N3 C4 DOUB Y N 4 AQM C4 C5 SING Y N 5 AQM C4 CAQ SING Y N 6 AQM C5 C6 DOUB Y N 7 AQM C5 CAT SING Y N 8 AQM C6 NBG SING N N 9 AQM CAA NBT SING N N 10 AQM CAB CBW SING N N 11 AQM CAC CBW SING N N 12 AQM CAD CBW SING N N 13 AQM NAE CBJ SING N N 14 AQM OAF CBH DOUB N N 15 AQM OAG CBI DOUB N N 16 AQM CAH CAI DOUB Y N 17 AQM CAH CAJ SING Y N 18 AQM CAI CBJ SING Y N 19 AQM CAJ CBN DOUB Y N 20 AQM CAK CAM DOUB Y N 21 AQM CAK CBK SING Y N 22 AQM CAL CAN SING Y N 23 AQM CAL CBK DOUB Y N 24 AQM CAM CBL SING Y N 25 AQM CAN CBL DOUB Y N 26 AQM CAO CAQ DOUB Y N 27 AQM CAO CBM SING Y N 28 AQM CAR CBJ DOUB Y N 29 AQM CAR CBN SING Y N 30 AQM CAS CBO SING Y N 31 AQM CAS CBP DOUB Y N 32 AQM CAT CBM DOUB Y N 33 AQM CAU CAV SING N N 34 AQM CAU CBH SING N N 35 AQM CAV NBU SING N N 36 AQM CAW CAY SING N N 37 AQM CAW NBT SING N N 38 AQM CAX CAZ SING N N 39 AQM CAX NBT SING N N 40 AQM CAY NBU SING N N 41 AQM CAZ NBU SING N N 42 AQM NBC CBO DOUB Y N 43 AQM NBC NBV SING Y N 44 AQM NBD CBH SING N N 45 AQM NBD CBM SING N N 46 AQM NBE CBI SING N N 47 AQM NBE CBK SING N N 48 AQM NBF CBI SING N N 49 AQM NBF CBP SING N N 50 AQM NBG CBL SING N N 51 AQM CBN NBV SING N N 52 AQM CBO CBW SING N N 53 AQM CBP NBV SING Y N 54 AQM C2 H2 SING N N 55 AQM CAA HAA SING N N 56 AQM CAA HAAA SING N N 57 AQM CAA HAAB SING N N 58 AQM CAB HAB SING N N 59 AQM CAB HABA SING N N 60 AQM CAB HABB SING N N 61 AQM CAC HAC SING N N 62 AQM CAC HACA SING N N 63 AQM CAC HACB SING N N 64 AQM CAD HAD SING N N 65 AQM CAD HADA SING N N 66 AQM CAD HADB SING N N 67 AQM NAE HNAE SING N N 68 AQM NAE HNAA SING N N 69 AQM CAH HAH SING N N 70 AQM CAI HAI SING N N 71 AQM CAJ HAJ SING N N 72 AQM CAK HAK SING N N 73 AQM CAL HAL SING N N 74 AQM CAM HAM SING N N 75 AQM CAN HAN SING N N 76 AQM CAO HAO SING N N 77 AQM CAQ HAQ SING N N 78 AQM CAR HAR SING N N 79 AQM CAS HAS SING N N 80 AQM CAT HAT SING N N 81 AQM CAU HAU SING N N 82 AQM CAU HAUA SING N N 83 AQM CAV HAV SING N N 84 AQM CAV HAVA SING N N 85 AQM CAW HAW SING N N 86 AQM CAW HAWA SING N N 87 AQM CAX HAX SING N N 88 AQM CAX HAXA SING N N 89 AQM CAY HAY SING N N 90 AQM CAY HAYA SING N N 91 AQM CAZ HAZ SING N N 92 AQM CAZ HAZA SING N N 93 AQM NBD HNBD SING N N 94 AQM NBE HNBE SING N N 95 AQM NBG HNBG SING N N 96 AQM NBF HNBF SING N N 97 # 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 AQM SMILES ACDLabs 12.01 "O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCN6CCN(C)CC6" AQM InChI InChI 1.03 "InChI=1S/C36H43N11O2/c1-36(2,3)31-22-32(47(44-31)28-7-5-6-24(37)20-28)43-35(49)42-26-10-8-25(9-11-26)41-34-29-21-27(12-13-30(29)38-23-39-34)40-33(48)14-15-46-18-16-45(4)17-19-46/h5-13,20-23H,14-19,37H2,1-4H3,(H,40,48)(H,38,39,41)(H2,42,43,49)" AQM InChIKey InChI 1.03 SIXVDPYFTBZLMQ-UHFFFAOYSA-N AQM SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C)cc4)c3c2" AQM SMILES CACTVS 3.370 "CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C)cc4)c3c2" AQM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC6)C" AQM SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC6)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 AQM "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)-3-(4-methylpiperazin-1-yl)propanamide" AQM "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]-3-(4-methylpiperazin-1-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQM "Create component" 2011-10-06 PDBJ AQM "Initial release" 2012-10-05 RCSB #