data_R48 # _chem_comp.id R48 _chem_comp.name "1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-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-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-06 _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 R48 _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 3GCU _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 R48 C5 C5 C 0 1 Y N N 21.314 -0.402 -32.574 -6.150 0.375 -0.360 C5 R48 1 R48 C1S C1S C 0 1 Y N N 21.398 -1.147 -33.779 -7.282 -0.167 0.257 C1S R48 2 R48 C2B C2B C 0 1 Y N N 21.419 -2.559 -33.770 -8.533 0.306 -0.087 C2B R48 3 R48 N1E N1E N 0 1 N N N 21.502 -3.242 -34.949 -9.669 -0.230 0.525 N1E R48 4 R48 C1M C1M C 0 1 Y N N 21.346 -3.224 -32.532 -8.672 1.317 -1.043 C1M R48 5 R48 C1P C1P C 0 1 Y N N 21.254 -2.488 -31.322 -7.582 1.858 -1.655 C1P R48 6 R48 C4 C4 C 0 1 Y N N 21.242 -1.071 -31.338 -6.299 1.400 -1.327 C4 R48 7 R48 N3 N3 N 0 1 Y N N 21.138 -0.348 -30.188 -5.198 1.905 -1.905 N3 R48 8 R48 C2 C2 C 0 1 Y N N 21.140 0.977 -30.225 -4.010 1.456 -1.577 C2 R48 9 R48 N1 N1 N 0 1 Y N N 21.213 1.644 -31.381 -3.822 0.501 -0.680 N1 R48 10 R48 C6 C6 C 0 1 Y N N 21.304 1.007 -32.577 -4.840 -0.063 -0.045 C6 R48 11 R48 N1Y N1Y N 0 1 N N N 21.381 1.681 -33.754 -4.631 -1.058 0.888 N1Y R48 12 R48 C2D C2D C 0 1 Y N N 21.685 2.984 -33.937 -3.339 -1.540 1.118 C2D R48 13 R48 C1Q C1Q C 0 1 Y N N 20.840 3.781 -34.742 -2.254 -0.678 1.049 C1Q R48 14 R48 C1J C1J C 0 1 Y N N 22.822 3.552 -33.362 -3.141 -2.882 1.421 C1J R48 15 R48 C1G C1G C 0 1 Y N N 23.101 4.902 -33.584 -1.865 -3.359 1.648 C1G R48 16 R48 C1I C1I C 0 1 Y N N 22.238 5.691 -34.377 -0.781 -2.504 1.575 C1I R48 17 R48 C2C C2C C 0 1 Y N N 21.101 5.141 -34.969 -0.973 -1.161 1.278 C2C R48 18 R48 N1W N1W N 0 1 N N N 20.333 5.966 -35.748 0.124 -0.295 1.209 N1W R48 19 R48 C1Z C1Z C 0 1 N N N 19.003 6.163 -35.712 1.303 -0.739 0.730 C1Z R48 20 R48 O1F O1F O 0 1 N N N 18.284 5.544 -34.931 1.436 -1.910 0.430 O1F R48 21 R48 N1X N1X N 0 1 N N N 18.481 7.032 -36.622 2.335 0.116 0.582 N1X R48 22 R48 C2G C2G C 0 1 Y N N 17.221 7.510 -36.744 3.555 -0.343 0.086 C2G R48 23 R48 C1R C1R C 0 1 Y N N 16.313 7.570 -35.740 3.843 -1.619 -0.288 C1R R48 24 R48 C2F C2F C 0 1 Y N N 15.225 8.215 -36.252 5.171 -1.649 -0.725 C2F R48 25 R48 C2L C2L C 0 1 N N N 13.929 8.585 -35.526 5.905 -2.864 -1.230 C2L R48 26 R48 C1C C1C C 0 1 N N N 14.282 9.730 -34.498 7.408 -2.579 -1.254 C1C R48 27 R48 C1D C1D C 0 1 N N N 12.874 9.136 -36.529 5.626 -4.050 -0.304 C1D R48 28 R48 C1B C1B C 0 1 N N N 13.293 7.461 -34.715 5.427 -3.197 -2.644 C1B R48 29 R48 N1V N1V N 0 1 Y N N 15.525 8.586 -37.496 5.668 -0.443 -0.622 N1V R48 30 R48 N2K N2K N 0 1 Y N N 16.693 8.202 -37.791 4.673 0.405 -0.119 N2K R48 31 R48 C2E C2E C 0 1 Y N N 17.264 8.432 -38.993 4.806 1.778 0.131 C2E R48 32 R48 C1N C1N C 0 1 Y N N 17.217 9.743 -39.488 6.015 2.288 0.585 C1N R48 33 R48 C1K C1K C 0 1 Y N N 17.783 10.065 -40.734 6.143 3.641 0.830 C1K R48 34 R48 C2A C2A C 0 1 Y N N 18.404 9.092 -41.521 5.069 4.488 0.624 C2A R48 35 R48 C1A C1A C 0 1 N N N 19.014 9.484 -42.889 5.212 5.964 0.892 C1A R48 36 R48 C1L C1L C 0 1 Y N N 18.429 7.764 -41.054 3.864 3.982 0.171 C1L R48 37 R48 C1O C1O C 0 1 Y N N 17.867 7.441 -39.788 3.731 2.631 -0.081 C1O R48 38 R48 H1S H1S H 0 1 N N N 21.447 -0.623 -34.722 -7.179 -0.948 0.995 H1S R48 39 R48 HN1E HN1E H 0 0 N N N 21.522 -2.593 -35.710 -9.577 -0.932 1.188 HN1E R48 40 R48 HN1A HN1A H 0 0 N N N 22.337 -3.792 -34.957 -10.549 0.099 0.286 HN1A R48 41 R48 H1M H1M H 0 1 N N N 21.360 -4.304 -32.502 -9.659 1.674 -1.299 H1M R48 42 R48 H1P H1P H 0 1 N N N 21.193 -3.013 -30.380 -7.707 2.638 -2.391 H1P R48 43 R48 H2 H2 H 0 1 N N N 21.081 1.531 -29.300 -3.145 1.885 -2.062 H2 R48 44 R48 HN1Y HN1Y H 0 0 N N N 21.191 1.151 -34.580 -5.380 -1.422 1.385 HN1Y R48 45 R48 H1Q H1Q H 0 1 N N N 19.969 3.331 -35.195 -2.405 0.366 0.818 H1Q R48 46 R48 H1J H1J H 0 1 N N N 23.481 2.953 -32.751 -3.986 -3.552 1.479 H1J R48 47 R48 H1G H1G H 0 1 N N N 23.983 5.346 -33.146 -1.714 -4.402 1.883 H1G R48 48 R48 H1I H1I H 0 1 N N N 22.462 6.737 -34.527 0.215 -2.880 1.754 H1I R48 49 R48 HN1W HN1W H 0 0 N N N 20.829 6.494 -36.437 0.036 0.624 1.507 HN1W R48 50 R48 HN1X HN1X H 0 0 N N N 19.129 7.369 -37.305 2.229 1.050 0.821 HN1X R48 51 R48 H1R H1R H 0 1 N N N 16.427 7.185 -34.737 3.167 -2.461 -0.252 H1R R48 52 R48 H1C H1C H 0 1 N N N 14.364 9.304 -33.487 7.749 -2.341 -0.246 H1C R48 53 R48 H1CA H1CA H 0 0 N N N 15.239 10.193 -34.779 7.939 -3.458 -1.619 H1CA R48 54 R48 H1CB H1CB H 0 0 N N N 13.488 10.492 -34.511 7.607 -1.734 -1.913 H1CB R48 55 R48 H1D H1D H 0 1 N N N 11.911 9.266 -36.014 4.555 -4.253 -0.287 H1D R48 56 R48 H1DA H1DA H 0 0 N N N 13.213 10.106 -36.922 6.157 -4.929 -0.670 H1DA R48 57 R48 H1DB H1DB H 0 0 N N N 12.752 8.426 -37.360 5.966 -3.812 0.703 H1DB R48 58 R48 H1B H1B H 0 1 N N N 13.140 6.584 -35.361 5.626 -2.353 -3.304 H1B R48 59 R48 H1BA H1BA H 0 0 N N N 13.957 7.191 -33.880 5.958 -4.076 -3.010 H1BA R48 60 R48 H1BB H1BB H 0 0 N N N 12.324 7.798 -34.319 4.356 -3.401 -2.627 H1BB R48 61 R48 H1N H1N H 0 1 N N N 16.739 10.516 -38.904 6.854 1.628 0.747 H1N R48 62 R48 H1K H1K H 0 1 N N N 17.737 11.084 -41.089 7.083 4.039 1.184 H1K R48 63 R48 H1A H1A H 0 1 N N N 18.212 9.577 -43.636 5.549 6.467 -0.014 H1A R48 64 R48 H1AA H1AA H 0 0 N N N 19.539 10.446 -42.794 4.249 6.372 1.198 H1AA R48 65 R48 H1AB H1AB H 0 0 N N N 19.724 8.708 -43.209 5.942 6.119 1.687 H1AB R48 66 R48 H1L H1L H 0 1 N N N 18.876 6.989 -41.659 3.027 4.646 0.011 H1L R48 67 R48 H1O H1O H 0 1 N N N 17.904 6.422 -39.433 2.790 2.237 -0.435 H1O R48 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 R48 C1S C5 DOUB Y N 1 R48 C6 C5 SING Y N 2 R48 C5 C4 SING Y N 3 R48 C1S C2B SING Y N 4 R48 C1S H1S SING N N 5 R48 N1E C2B SING N N 6 R48 C2B C1M DOUB Y N 7 R48 N1E HN1E SING N N 8 R48 N1E HN1A SING N N 9 R48 C1M C1P SING Y N 10 R48 C1M H1M SING N N 11 R48 C4 C1P DOUB Y N 12 R48 C1P H1P SING N N 13 R48 C4 N3 SING Y N 14 R48 C2 N3 DOUB Y N 15 R48 N1 C2 SING Y N 16 R48 C2 H2 SING N N 17 R48 C6 N1 DOUB Y N 18 R48 N1Y C6 SING N N 19 R48 C2D N1Y SING N N 20 R48 N1Y HN1Y SING N N 21 R48 C1Q C2D DOUB Y N 22 R48 C2D C1J SING Y N 23 R48 C2C C1Q SING Y N 24 R48 C1Q H1Q SING N N 25 R48 C1G C1J DOUB Y N 26 R48 C1J H1J SING N N 27 R48 C1I C1G SING Y N 28 R48 C1G H1G SING N N 29 R48 C2C C1I DOUB Y N 30 R48 C1I H1I SING N N 31 R48 N1W C2C SING N N 32 R48 N1W C1Z SING N N 33 R48 N1W HN1W SING N N 34 R48 N1X C1Z SING N N 35 R48 C1Z O1F DOUB N N 36 R48 C2G N1X SING N N 37 R48 N1X HN1X SING N N 38 R48 N2K C2G SING Y N 39 R48 C2G C1R DOUB Y N 40 R48 C2F C1R SING Y N 41 R48 C1R H1R SING N N 42 R48 N1V C2F DOUB Y N 43 R48 C2F C2L SING N N 44 R48 C1D C2L SING N N 45 R48 C2L C1B SING N N 46 R48 C2L C1C SING N N 47 R48 C1C H1C SING N N 48 R48 C1C H1CA SING N N 49 R48 C1C H1CB SING N N 50 R48 C1D H1D SING N N 51 R48 C1D H1DA SING N N 52 R48 C1D H1DB SING N N 53 R48 C1B H1B SING N N 54 R48 C1B H1BA SING N N 55 R48 C1B H1BB SING N N 56 R48 N2K N1V SING Y N 57 R48 C2E N2K SING Y N 58 R48 C1O C2E DOUB Y N 59 R48 C1N C2E SING Y N 60 R48 C1K C1N DOUB Y N 61 R48 C1N H1N SING N N 62 R48 C2A C1K SING Y N 63 R48 C1K H1K SING N N 64 R48 C1A C2A SING N N 65 R48 C2A C1L DOUB Y N 66 R48 C1A H1A SING N N 67 R48 C1A H1AA SING N N 68 R48 C1A H1AB SING N N 69 R48 C1L C1O SING Y N 70 R48 C1L H1L SING N N 71 R48 C1O H1O 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 R48 SMILES ACDLabs 10.04 "O=C(Nc3cccc(Nc2ncnc1c2cc(N)cc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C" R48 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C" R48 SMILES CACTVS 3.341 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C" R48 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4c5cc(ccc5ncn4)N" R48 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4c5cc(ccc5ncn4)N" R48 InChI InChI 1.03 "InChI=1S/C29H30N8O/c1-18-8-11-22(12-9-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-7-5-6-20(15-21)33-27-23-14-19(30)10-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)" R48 InChIKey InChI 1.03 NTLVXUKPLVSAJT-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 R48 "SYSTEMATIC NAME" ACDLabs 10.04 "1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea" R48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[5-tert-butyl-2-(4-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 R48 "Create component" 2009-03-06 RCSB R48 "Modify aromatic_flag" 2011-06-04 RCSB R48 "Modify descriptor" 2011-06-04 RCSB R48 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R48 _pdbx_chem_comp_synonyms.name "1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##