data_1BU # _chem_comp.id 1BU _chem_comp.name "1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H30 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 506.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BU _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 3F3V _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 1BU C4 C4 C 0 1 Y N N -2.139 5.323 30.499 -7.759 0.600 1.258 C4 1BU 1 1BU C5 C5 C 0 1 Y N N -3.401 5.859 30.507 -6.960 0.087 0.207 C5 1BU 2 1BU C6 C6 C 0 1 Y N N -4.377 5.209 31.196 -5.564 0.330 0.248 C6 1BU 3 1BU N1 N1 N 0 1 Y N N -4.013 4.118 31.819 -5.079 1.026 1.267 N1 1BU 4 1BU N3 N3 N 0 1 Y N N -1.885 4.223 31.146 -7.163 1.292 2.242 N3 1BU 5 1BU CAA CAA C 0 1 N N N -15.343 4.143 33.138 8.830 2.948 1.296 CAA 1BU 6 1BU CBA CBA C 0 1 Y N N -15.442 2.652 33.276 7.619 2.641 0.454 CBA 1BU 7 1BU CAQ CAQ C 0 1 Y N N -14.386 1.903 32.872 6.977 1.426 0.585 CAQ 1BU 8 1BU CAI CAI C 0 1 Y N N -16.560 2.064 33.796 7.148 3.580 -0.447 CAI 1BU 9 1BU CAG CAG C 0 1 Y N N -16.619 0.715 33.925 6.037 3.302 -1.221 CAG 1BU 10 1BU CAJ CAJ C 0 1 Y N N -15.548 -0.037 33.503 5.394 2.086 -1.098 CAJ 1BU 11 1BU CBE CBE C 0 1 Y N N -14.430 0.556 32.993 5.860 1.144 -0.191 CBE 1BU 12 1BU NBK NBK N 0 1 Y N N -13.464 -0.203 32.595 5.206 -0.088 -0.060 NBK 1BU 13 1BU NAV NAV N 0 1 Y N N -13.767 -1.253 32.119 5.815 -1.321 0.209 NAV 1BU 14 1BU CBF CBF C 0 1 Y N N -12.682 -1.853 31.776 4.884 -2.240 0.259 CBF 1BU 15 1BU CBL CBL C 0 1 N N N -12.719 -3.251 31.172 5.106 -3.706 0.524 CBL 1BU 16 1BU CAC CAC C 0 1 N N N -14.191 -3.500 30.956 6.512 -3.914 1.091 CAC 1BU 17 1BU CAD CAD C 0 1 N N N -12.002 -3.426 29.871 4.070 -4.205 1.534 CAD 1BU 18 1BU CAB CAB C 0 1 N N N -12.124 -4.259 32.126 4.963 -4.489 -0.782 CAB 1BU 19 1BU CAR CAR C 0 1 Y N N -11.663 -1.086 32.042 3.647 -1.630 0.025 CAR 1BU 20 1BU CBG CBG C 0 1 Y N N -12.179 -0.012 32.561 3.866 -0.300 -0.164 CBG 1BU 21 1BU NAX NAX N 0 1 N N N -11.512 1.024 32.990 2.896 0.667 -0.426 NAX 1BU 22 1BU CAZ CAZ C 0 1 N N N -10.479 1.516 32.401 1.598 0.313 -0.512 CAZ 1BU 23 1BU OAF OAF O 0 1 N N N -10.147 1.059 31.366 1.274 -0.849 -0.363 OAF 1BU 24 1BU NAW NAW N 0 1 N N N -9.847 2.533 32.944 0.660 1.247 -0.765 NAW 1BU 25 1BU CBC CBC C 0 1 Y N N -8.804 3.264 32.476 -0.697 0.897 -0.761 CBC 1BU 26 1BU CAL CAL C 0 1 Y N N -7.956 3.892 33.367 -1.644 1.796 -0.288 CAL 1BU 27 1BU CAN CAN C 0 1 Y N N -6.890 4.671 32.957 -2.980 1.451 -0.283 CAN 1BU 28 1BU CAK CAK C 0 1 Y N N -8.548 3.495 31.132 -1.094 -0.346 -1.234 CAK 1BU 29 1BU CAM CAM C 0 1 Y N N -7.482 4.281 30.723 -2.431 -0.691 -1.230 CAM 1BU 30 1BU CBD CBD C 0 1 Y N N -6.631 4.873 31.631 -3.378 0.206 -0.752 CBD 1BU 31 1BU NAY NAY N 0 1 N N N -5.617 5.627 31.253 -4.733 -0.144 -0.746 NAY 1BU 32 1BU CAS CAS C 0 1 Y N N -3.663 7.012 29.831 -7.556 -0.637 -0.830 CAS 1BU 33 1BU CBB CBB C 0 1 Y N N -2.626 7.603 29.161 -8.922 -0.841 -0.813 CBB 1BU 34 1BU NAE NAE N 0 1 N N N -2.838 8.705 28.493 -9.526 -1.564 -1.845 NAE 1BU 35 1BU CAO CAO C 0 1 Y N N -1.365 7.065 29.171 -9.705 -0.332 0.227 CAO 1BU 36 1BU CAP CAP C 0 1 Y N N -1.109 5.915 29.843 -9.142 0.371 1.248 CAP 1BU 37 1BU C2 C2 C 0 1 Y N N -2.814 3.638 31.791 -5.866 1.486 2.227 C2 1BU 38 1BU HAA HAA H 0 1 N N N -15.319 4.603 34.137 8.515 3.417 2.228 HAA 1BU 39 1BU HAAA HAAA H 0 0 N N N -14.423 4.400 32.593 9.363 2.023 1.516 HAAA 1BU 40 1BU HAAB HAAB H 0 0 N N N -16.215 4.518 32.583 9.488 3.626 0.753 HAAB 1BU 41 1BU HAQ HAQ H 0 1 N N N -13.512 2.381 32.455 7.343 0.695 1.291 HAQ 1BU 42 1BU HAI HAI H 0 1 N N N -17.397 2.673 34.104 7.649 4.531 -0.544 HAI 1BU 43 1BU HAG HAG H 0 1 N N N -17.491 0.241 34.351 5.671 4.037 -1.923 HAG 1BU 44 1BU HAJ HAJ H 0 1 N N N -15.592 -1.114 33.576 4.525 1.870 -1.703 HAJ 1BU 45 1BU HAC HAC H 0 1 N N N -14.700 -3.561 31.929 6.615 -3.356 2.022 HAC 1BU 46 1BU HACA HACA H 0 0 N N N -14.620 -2.675 30.369 6.673 -4.975 1.283 HACA 1BU 47 1BU HACB HACB H 0 0 N N N -14.327 -4.446 30.412 7.250 -3.559 0.372 HACB 1BU 48 1BU HAD HAD H 0 1 N N N -12.734 -3.469 29.051 3.069 -4.056 1.130 HAD 1BU 49 1BU HADA HADA H 0 0 N N N -11.321 -2.577 29.710 4.232 -5.265 1.726 HADA 1BU 50 1BU HADB HADB H 0 0 N N N -11.423 -4.361 29.895 4.173 -3.647 2.465 HADB 1BU 51 1BU HAB HAB H 0 1 N N N -11.979 -5.217 31.605 5.701 -4.134 -1.502 HAB 1BU 52 1BU HABA HABA H 0 0 N N N -11.154 -3.890 32.491 5.124 -5.549 -0.590 HABA 1BU 53 1BU HABB HABB H 0 0 N N N -12.805 -4.404 32.977 3.961 -4.341 -1.186 HABB 1BU 54 1BU HAR HAR H 0 1 N N N -10.618 -1.297 31.869 2.688 -2.126 0.002 HAR 1BU 55 1BU HNAX HNAX H 0 0 N N N -11.824 1.465 33.832 3.155 1.594 -0.545 HNAX 1BU 56 1BU HNAW HNAW H 0 0 N N N -10.188 2.811 33.842 0.925 2.162 -0.951 HNAW 1BU 57 1BU HAL HAL H 0 1 N N N -8.133 3.770 34.425 -1.334 2.764 0.077 HAL 1BU 58 1BU HAN HAN H 0 1 N N N -6.251 5.128 33.698 -3.717 2.150 0.085 HAN 1BU 59 1BU HAK HAK H 0 1 N N N -9.194 3.053 30.388 -0.358 -1.043 -1.606 HAK 1BU 60 1BU HAM HAM H 0 1 N N N -7.314 4.433 29.667 -2.741 -1.658 -1.599 HAM 1BU 61 1BU HNAY HNAY H 0 0 N N N -5.806 6.574 30.995 -5.088 -0.720 -1.442 HNAY 1BU 62 1BU HAS HAS H 0 1 N N N -4.653 7.444 29.824 -6.955 -1.032 -1.635 HAS 1BU 63 1BU HNAE HNAE H 0 0 N N N -2.892 9.475 29.128 -8.986 -1.920 -2.569 HNAE 1BU 64 1BU HNAA HNAA H 0 0 N N N -2.086 8.855 27.851 -10.485 -1.711 -1.838 HNAA 1BU 65 1BU HAO HAO H 0 1 N N N -0.568 7.562 28.638 -10.771 -0.502 0.222 HAO 1BU 66 1BU HAP HAP H 0 1 N N N -0.118 5.485 29.856 -9.760 0.758 2.044 HAP 1BU 67 1BU H2 H2 H 0 1 N N N -2.596 2.724 32.324 -5.420 2.047 3.035 H2 1BU 68 # # 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 1BU CAP C4 DOUB Y N 1 1BU C4 C5 SING Y N 2 1BU C4 N3 SING Y N 3 1BU CAS C5 DOUB Y N 4 1BU C5 C6 SING Y N 5 1BU C6 NAY SING N N 6 1BU C6 N1 DOUB Y N 7 1BU C2 N1 SING Y N 8 1BU N3 C2 DOUB Y N 9 1BU CAA CBA SING N N 10 1BU CAA HAA SING N N 11 1BU CAA HAAA SING N N 12 1BU CAA HAAB SING N N 13 1BU CAQ CBA DOUB Y N 14 1BU CBA CAI SING Y N 15 1BU CAQ CBE SING Y N 16 1BU CAQ HAQ SING N N 17 1BU CAI CAG DOUB Y N 18 1BU CAI HAI SING N N 19 1BU CAJ CAG SING Y N 20 1BU CAG HAG SING N N 21 1BU CBE CAJ DOUB Y N 22 1BU CAJ HAJ SING N N 23 1BU NBK CBE SING Y N 24 1BU NAV NBK SING Y N 25 1BU CBG NBK SING Y N 26 1BU CBF NAV DOUB Y N 27 1BU CBL CBF SING N N 28 1BU CBF CAR SING Y N 29 1BU CAD CBL SING N N 30 1BU CAC CBL SING N N 31 1BU CBL CAB SING N N 32 1BU CAC HAC SING N N 33 1BU CAC HACA SING N N 34 1BU CAC HACB SING N N 35 1BU CAD HAD SING N N 36 1BU CAD HADA SING N N 37 1BU CAD HADB SING N N 38 1BU CAB HAB SING N N 39 1BU CAB HABA SING N N 40 1BU CAB HABB SING N N 41 1BU CAR CBG DOUB Y N 42 1BU CAR HAR SING N N 43 1BU CBG NAX SING N N 44 1BU CAZ NAX SING N N 45 1BU NAX HNAX SING N N 46 1BU OAF CAZ DOUB N N 47 1BU CAZ NAW SING N N 48 1BU CBC NAW SING N N 49 1BU NAW HNAW SING N N 50 1BU CAK CBC DOUB Y N 51 1BU CBC CAL SING Y N 52 1BU CAN CAL DOUB Y N 53 1BU CAL HAL SING N N 54 1BU CBD CAN SING Y N 55 1BU CAN HAN SING N N 56 1BU CAM CAK SING Y N 57 1BU CAK HAK SING N N 58 1BU CAM CBD DOUB Y N 59 1BU CAM HAM SING N N 60 1BU NAY CBD SING N N 61 1BU NAY HNAY SING N N 62 1BU CBB CAS SING Y N 63 1BU CAS HAS SING N N 64 1BU NAE CBB SING N N 65 1BU CBB CAO DOUB Y N 66 1BU NAE HNAE SING N N 67 1BU NAE HNAA SING N N 68 1BU CAO CAP SING Y N 69 1BU CAO HAO SING N N 70 1BU CAP HAP SING N N 71 1BU C2 H2 SING N N 72 # # 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 1BU SMILES ACDLabs 10.04 "O=C(Nc3ccc(Nc2ncnc1c2cc(N)cc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C" 1BU SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5ccc(N)cc45)cc3)C(C)(C)C" 1BU SMILES CACTVS 3.341 "Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5ccc(N)cc45)cc3)C(C)(C)C" 1BU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)N" 1BU SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)N" 1BU InChI InChI 1.03 "InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)" 1BU InChIKey InChI 1.03 ZKESOLNZMJUNTF-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 1BU "SYSTEMATIC NAME" ACDLabs 10.04 "1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea" 1BU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-1-[5-tert-butyl-2-(3-methylphenyl)pyrazol-3-yl]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 1BU "Create component" 2008-11-05 PDBJ 1BU "Modify aromatic_flag" 2011-06-04 RCSB 1BU "Modify descriptor" 2011-06-04 RCSB 1BU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1BU _pdbx_chem_comp_synonyms.name "1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##