data_AQU # _chem_comp.id AQU _chem_comp.name "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-07 _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 492.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQU _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 3TZ9 _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 AQU N1 N1 N 0 1 Y N N -10.617 35.096 -7.420 5.131 0.069 -1.302 N1 AQU 1 AQU C2 C2 C 0 1 Y N N -11.902 34.569 -7.174 5.773 -0.499 -2.310 C2 AQU 2 AQU N3 N3 N 0 1 Y N N -12.823 35.310 -6.396 7.045 -0.817 -2.258 N3 AQU 3 AQU C4 C4 C 0 1 Y N N -12.477 36.509 -5.892 7.763 -0.570 -1.152 C4 AQU 4 AQU C5 C5 C 0 1 Y N N -11.202 37.033 -6.134 7.121 0.038 -0.046 C5 AQU 5 AQU C6 C6 C 0 1 Y N N -10.293 36.302 -6.900 5.746 0.356 -0.162 C6 AQU 6 AQU CAA CAA C 0 1 N N N -0.849 27.339 -7.557 -4.165 -4.246 1.844 CAA AQU 7 AQU CAB CAB C 0 1 N N N -1.530 28.356 -5.398 -3.203 -4.435 -0.454 CAB AQU 8 AQU CAC CAC C 0 1 N N N -3.262 27.661 -7.091 -5.678 -4.302 -0.143 CAC AQU 9 AQU NAD NAD N 0 1 N N N 0.441 36.035 -8.592 -8.547 2.043 -1.988 NAD AQU 10 AQU OAE OAE O 0 1 N N N -4.745 32.517 -7.027 -0.828 -0.450 0.623 OAE AQU 11 AQU CAF CAF C 0 1 Y N N -13.013 38.462 -4.606 9.805 -0.623 0.087 CAF AQU 12 AQU CAG CAG C 0 1 Y N N -11.740 38.977 -4.847 9.172 -0.026 1.173 CAG AQU 13 AQU CAH CAH C 0 1 Y N N 1.844 33.017 -10.071 -6.003 3.268 0.365 CAH AQU 14 AQU CAJ CAJ C 0 1 Y N N 1.682 34.367 -9.734 -7.099 3.242 -0.475 CAJ AQU 15 AQU CAK CAK C 0 1 Y N N 0.952 32.051 -9.597 -5.240 2.131 0.546 CAK AQU 16 AQU CAL CAL C 0 1 Y N N -5.824 35.437 -6.856 1.530 0.430 0.011 CAL AQU 17 AQU CAM CAM C 0 1 Y N N -6.740 34.983 -9.046 1.734 2.447 1.304 CAM AQU 18 AQU CAN CAN C 0 1 Y N N -6.983 36.116 -6.502 2.893 0.235 0.100 CAN AQU 19 AQU CAO CAO C 0 1 Y N N -7.898 35.668 -8.697 3.098 2.253 1.393 CAO AQU 20 AQU CAP CAP C 0 1 Y N N -13.390 37.226 -5.128 9.123 -0.896 -1.061 CAP AQU 21 AQU CAQ CAQ C 0 1 Y N N -10.825 38.270 -5.614 7.850 0.304 1.119 CAQ AQU 22 AQU CAR CAR C 0 1 Y N N -0.273 33.788 -8.435 -6.674 0.925 -0.960 CAR AQU 23 AQU CAS CAS C 0 1 Y N N -2.823 30.517 -7.653 -3.096 -1.544 0.392 CAS AQU 24 AQU NAV NAV N 0 1 Y N N -0.670 30.324 -7.874 -5.273 -1.515 0.096 NAV AQU 25 AQU NAW NAW N 0 1 N N N -4.597 34.246 -8.479 -0.438 1.734 0.523 NAW AQU 26 AQU NAX NAX N 0 1 N N N -2.982 32.732 -8.494 -2.591 0.860 0.294 NAX AQU 27 AQU NAY NAY N 0 1 N N N -9.113 36.907 -7.071 5.064 0.948 0.880 NAY AQU 28 AQU CAZ CAZ C 0 1 N N N -4.150 33.116 -7.933 -1.270 0.674 0.485 CAZ AQU 29 AQU CBA CBA C 0 1 Y N N 0.617 34.754 -8.918 -7.438 2.069 -1.140 CBA AQU 30 AQU CBB CBB C 0 1 Y N N -5.713 34.857 -8.118 0.946 1.536 0.613 CBB AQU 31 AQU CBC CBC C 0 1 Y N N -8.023 36.227 -7.423 3.682 1.146 0.790 CBC AQU 32 AQU CBD CBD C 0 1 Y N N -0.122 32.430 -8.770 -5.573 0.956 -0.115 CBD AQU 33 AQU CBE CBE C 0 1 Y N N -1.786 29.703 -7.483 -4.256 -2.316 0.289 CBE AQU 34 AQU CBF CBF C 0 1 Y N N -2.309 31.637 -8.148 -3.451 -0.237 0.254 CBF AQU 35 AQU NBJ NBJ N 0 1 Y N N -0.987 31.510 -8.296 -4.799 -0.197 0.069 NBJ AQU 36 AQU CBK CBK C 0 1 N N N -1.864 28.270 -6.894 -4.325 -3.819 0.384 CBK AQU 37 AQU H2 H2 H 0 1 N N N -12.181 33.607 -7.577 5.225 -0.712 -3.216 H2 AQU 38 AQU HAA HAA H 0 1 N N N -1.069 27.262 -8.632 -3.201 -3.902 2.220 HAA AQU 39 AQU HAAA HAAA H 0 0 N N N 0.164 27.744 -7.418 -4.965 -3.807 2.441 HAAA AQU 40 AQU HAAB HAAB H 0 0 N N N -0.912 26.342 -7.098 -4.215 -5.332 1.913 HAAB AQU 41 AQU HAB HAB H 0 1 N N N -2.249 29.022 -4.899 -3.252 -5.521 -0.385 HAB AQU 42 AQU HABA HABA H 0 0 N N N -1.589 27.353 -4.951 -3.317 -4.130 -1.494 HABA AQU 43 AQU HABB HABB H 0 0 N N N -0.513 28.755 -5.272 -2.239 -4.091 -0.078 HABB AQU 44 AQU HAC HAC H 0 1 N N N -4.015 28.312 -6.623 -6.478 -3.863 0.453 HAC AQU 45 AQU HACA HACA H 0 0 N N N -3.474 27.570 -8.167 -5.792 -3.997 -1.184 HACA AQU 46 AQU HACB HACB H 0 0 N N N -3.297 26.665 -6.625 -5.728 -5.388 -0.075 HACB AQU 47 AQU HNAD HNAD H 0 0 N N N -0.365 36.123 -8.007 -9.082 2.842 -2.114 HNAD AQU 48 AQU HNAA HNAA H 0 0 N N N 1.247 36.368 -8.102 -8.783 1.224 -2.452 HNAA AQU 49 AQU HAF HAF H 0 1 N N N -13.714 39.026 -4.009 10.853 -0.875 0.155 HAF AQU 50 AQU HAG HAG H 0 1 N N N -11.463 39.935 -4.433 9.735 0.178 2.072 HAG AQU 51 AQU HAH HAH H 0 1 N N N 2.667 32.719 -10.704 -5.739 4.182 0.877 HAH AQU 52 AQU HAJ HAJ H 0 1 N N N 2.378 35.105 -10.104 -7.694 4.133 -0.615 HAJ AQU 53 AQU HAK HAK H 0 1 N N N 1.087 31.014 -9.865 -4.383 2.155 1.203 HAK AQU 54 AQU HAL HAL H 0 1 N N N -5.008 35.359 -6.152 0.917 -0.276 -0.530 HAL AQU 55 AQU HAM HAM H 0 1 N N N -6.639 34.552 -10.031 1.280 3.308 1.773 HAM AQU 56 AQU HAN HAN H 0 1 N N N -7.077 36.555 -5.520 3.347 -0.626 -0.369 HAN AQU 57 AQU HAO HAO H 0 1 N N N -8.702 35.768 -9.411 3.711 2.962 1.930 HAO AQU 58 AQU HAP HAP H 0 1 N N N -14.378 36.831 -4.941 9.627 -1.360 -1.896 HAP AQU 59 AQU HAQ HAQ H 0 1 N N N -9.840 38.670 -5.804 7.369 0.767 1.968 HAQ AQU 60 AQU HAR HAR H 0 1 N N N -1.089 34.090 -7.795 -6.935 0.013 -1.475 HAR AQU 61 AQU HAS HAS H 0 1 N N N -3.861 30.312 -7.435 -2.096 -1.917 0.557 HAS AQU 62 AQU HNAX HNAX H 0 0 N N N -2.598 33.308 -9.216 -2.943 1.757 0.184 HNAX AQU 63 AQU HNAW HNAW H 0 0 N N N -4.053 34.659 -9.209 -0.798 2.635 0.489 HNAW AQU 64 AQU HNAY HNAY H 0 0 N N N -9.047 37.895 -6.931 5.544 1.228 1.676 HNAY AQU 65 # 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 AQU N1 C2 DOUB Y N 1 AQU N1 C6 SING Y N 2 AQU C2 N3 SING Y N 3 AQU N3 C4 DOUB Y N 4 AQU C4 C5 SING Y N 5 AQU C4 CAP SING Y N 6 AQU C5 C6 DOUB Y N 7 AQU C5 CAQ SING Y N 8 AQU C6 NAY SING N N 9 AQU CAA CBK SING N N 10 AQU CAB CBK SING N N 11 AQU CAC CBK SING N N 12 AQU NAD CBA SING N N 13 AQU OAE CAZ DOUB N N 14 AQU CAF CAG SING Y N 15 AQU CAF CAP DOUB Y N 16 AQU CAG CAQ DOUB Y N 17 AQU CAH CAJ DOUB Y N 18 AQU CAH CAK SING Y N 19 AQU CAJ CBA SING Y N 20 AQU CAK CBD DOUB Y N 21 AQU CAL CAN DOUB Y N 22 AQU CAL CBB SING Y N 23 AQU CAM CAO SING Y N 24 AQU CAM CBB DOUB Y N 25 AQU CAN CBC SING Y N 26 AQU CAO CBC DOUB Y N 27 AQU CAR CBA DOUB Y N 28 AQU CAR CBD SING Y N 29 AQU CAS CBE SING Y N 30 AQU CAS CBF DOUB Y N 31 AQU NAV CBE DOUB Y N 32 AQU NAV NBJ SING Y N 33 AQU NAW CAZ SING N N 34 AQU NAW CBB SING N N 35 AQU NAX CAZ SING N N 36 AQU NAX CBF SING N N 37 AQU NAY CBC SING N N 38 AQU CBD NBJ SING N N 39 AQU CBE CBK SING N N 40 AQU CBF NBJ SING Y N 41 AQU C2 H2 SING N N 42 AQU CAA HAA SING N N 43 AQU CAA HAAA SING N N 44 AQU CAA HAAB SING N N 45 AQU CAB HAB SING N N 46 AQU CAB HABA SING N N 47 AQU CAB HABB SING N N 48 AQU CAC HAC SING N N 49 AQU CAC HACA SING N N 50 AQU CAC HACB SING N N 51 AQU NAD HNAD SING N N 52 AQU NAD HNAA SING N N 53 AQU CAF HAF SING N N 54 AQU CAG HAG SING N N 55 AQU CAH HAH SING N N 56 AQU CAJ HAJ SING N N 57 AQU CAK HAK SING N N 58 AQU CAL HAL SING N N 59 AQU CAM HAM SING N N 60 AQU CAN HAN SING N N 61 AQU CAO HAO SING N N 62 AQU CAP HAP SING N N 63 AQU CAQ HAQ SING N N 64 AQU CAR HAR SING N N 65 AQU CAS HAS SING N N 66 AQU NAX HNAX SING N N 67 AQU NAY HNAY SING N N 68 AQU NAW HNAW SING N N 69 # 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 AQU SMILES ACDLabs 12.01 "O=C(Nc3ccc(Nc2ncnc1c2cccc1)cc3)Nc5cc(nn5c4cc(ccc4)N)C(C)(C)C" AQU InChI InChI 1.03 "InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)" AQU InChIKey InChI 1.03 SHTNULLAAVPXRC-UHFFFAOYSA-N AQU SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5" AQU SMILES CACTVS 3.370 "CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)c5cccc(N)c5" AQU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5ccccc5ncn4" AQU SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(cc3)Nc4c5ccccc5ncn4" # 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 AQU "SYSTEMATIC NAME" ACDLabs 12.01 "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea" AQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQU "Create component" 2011-10-07 PDBJ AQU "Initial release" 2012-10-05 RCSB #