data_R49 # _chem_comp.id R49 _chem_comp.name "1-{4-[(6-aminoquinolin-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 "C30 H31 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 505.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R49 _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 3HV3 _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 R49 CAA CAA C 0 1 N N N -1.372 -9.263 -14.990 9.323 1.995 0.871 CAA R49 1 R49 CBA CBA C 0 1 Y N N -0.824 -8.527 -13.797 7.952 2.019 0.245 CBA R49 2 R49 CAR CAR C 0 1 Y N N -0.253 -7.253 -13.961 7.135 0.909 0.328 CAR R49 3 R49 CAI CAI C 0 1 Y N N -0.928 -9.135 -12.538 7.511 3.156 -0.408 CAI R49 4 R49 CAG CAG C 0 1 Y N N -0.418 -8.473 -11.423 6.254 3.182 -0.983 CAG R49 5 R49 CAJ CAJ C 0 1 Y N N 0.130 -7.187 -11.582 5.435 2.073 -0.908 CAJ R49 6 R49 CBE CBE C 0 1 Y N N 0.223 -6.562 -12.827 5.872 0.932 -0.249 CBE R49 7 R49 NBK NBK N 0 1 Y N N 0.813 -5.342 -12.893 5.042 -0.194 -0.166 NBK R49 8 R49 NAV NAV N 0 1 Y N N 1.890 -5.052 -12.307 5.458 -1.531 -0.196 NAV R49 9 R49 CBG CBG C 0 1 Y N N 2.205 -3.750 -12.571 4.401 -2.295 -0.094 CBG R49 10 R49 CBL CBL C 0 1 N N N 3.457 -3.003 -12.013 4.401 -3.802 -0.085 CBL R49 11 R49 CAC CAC C 0 1 N N N 4.468 -3.975 -11.390 3.901 -4.321 -1.435 CAC R49 12 R49 CAD CAD C 0 1 N N N 4.184 -2.134 -13.066 5.823 -4.310 0.162 CAD R49 13 R49 CAB CAB C 0 1 N N N 2.962 -2.073 -10.886 3.479 -4.306 1.028 CAB R49 14 R49 CAS CAS C 0 1 Y N N 1.230 -3.241 -13.360 3.271 -1.478 0.004 CAS R49 15 R49 CBH CBH C 0 1 Y N N 0.330 -4.266 -13.556 3.687 -0.183 -0.037 CBH R49 16 R49 NAX NAX N 0 1 N N N -0.825 -4.285 -14.311 2.874 0.948 0.038 NAX R49 17 R49 CAZ CAZ C 0 1 N N N -1.073 -3.583 -15.476 1.539 0.811 0.166 CAZ R49 18 R49 OAF OAF O 0 1 N N N -0.232 -2.843 -15.975 1.044 -0.298 0.216 OAF R49 19 R49 NAW NAW N 0 1 N N N -2.293 -3.675 -16.041 0.754 1.904 0.238 NAW R49 20 R49 CBC CBC C 0 1 Y N N -2.729 -3.228 -17.238 -0.641 1.767 0.220 CBC R49 21 R49 CAM CAM C 0 1 Y N N -1.836 -3.295 -18.323 -1.431 2.610 0.990 CAM R49 22 R49 CAO CAO C 0 1 Y N N -2.208 -2.941 -19.647 -2.805 2.475 0.972 CAO R49 23 R49 CAL CAL C 0 1 Y N N -4.044 -2.875 -17.506 -1.232 0.791 -0.572 CAL R49 24 R49 CAN CAN C 0 1 Y N N -4.434 -2.541 -18.835 -2.606 0.657 -0.591 CAN R49 25 R49 CBD CBD C 0 1 Y N N -3.537 -2.560 -19.907 -3.397 1.496 0.184 CBD R49 26 R49 NAY NAY N 0 1 N N N -3.943 -2.240 -21.187 -4.789 1.359 0.166 NAY R49 27 R49 CBF CBF C 0 1 Y N N -3.975 -1.010 -21.713 -5.363 0.096 0.209 CBF R49 28 R49 CBJ CBJ C 0 1 Y N N -4.168 -0.832 -23.088 -6.755 -0.080 0.023 CBJ R49 29 R49 CAT CAT C 0 1 Y N N -4.352 -1.932 -23.947 -7.601 1.012 -0.212 CAT R49 30 R49 CBB CBB C 0 1 Y N N -4.556 -1.698 -25.314 -8.952 0.797 -0.389 CBB R49 31 R49 NAE NAE N 0 1 N N N -4.724 -2.726 -26.168 -9.801 1.882 -0.624 NAE R49 32 R49 CAP CAP C 0 1 Y N N -4.577 -0.395 -25.799 -9.478 -0.498 -0.335 CAP R49 33 R49 CAQ CAQ C 0 1 Y N N -4.415 0.695 -24.949 -8.674 -1.571 -0.108 CAQ R49 34 R49 CBI CBI C 0 1 Y N N -4.202 0.484 -23.591 -7.293 -1.388 0.077 CBI R49 35 R49 NAU NAU N 0 1 Y N N -4.051 1.562 -22.792 -6.486 -2.433 0.301 NAU R49 36 R49 CAH CAH C 0 1 Y N N -3.854 1.413 -21.488 -5.194 -2.282 0.475 CAH R49 37 R49 CAK CAK C 0 1 Y N N -3.820 0.136 -20.925 -4.590 -1.032 0.431 CAK R49 38 R49 HAA HAA H 0 1 N N N -1.506 -8.560 -15.825 9.257 2.341 1.902 HAA R49 39 R49 HAAA HAAA H 0 0 N N N -0.669 -10.055 -15.287 9.712 0.977 0.853 HAAA R49 40 R49 HAAB HAAB H 0 0 N N N -2.342 -9.712 -14.730 9.990 2.649 0.310 HAAB R49 41 R49 HAR HAR H 0 1 N N N -0.180 -6.809 -14.943 7.479 0.022 0.841 HAR R49 42 R49 HAI HAI H 0 1 N N N -1.397 -10.102 -12.434 8.150 4.025 -0.468 HAI R49 43 R49 HAG HAG H 0 1 N N N -0.443 -8.941 -10.450 5.912 4.072 -1.492 HAG R49 44 R49 HAJ HAJ H 0 1 N N N 0.492 -6.664 -10.709 4.453 2.094 -1.357 HAJ R49 45 R49 HAC HAC H 0 1 N N N 5.254 -4.208 -12.124 4.558 -3.962 -2.227 HAC R49 46 R49 HACA HACA H 0 0 N N N 4.922 -3.512 -10.501 3.902 -5.411 -1.428 HACA R49 47 R49 HACB HACB H 0 0 N N N 3.953 -4.902 -11.098 2.888 -3.959 -1.611 HACB R49 48 R49 HAD HAD H 0 1 N N N 4.357 -1.128 -12.656 6.179 -3.941 1.124 HAD R49 49 R49 HADA HADA H 0 0 N N N 5.149 -2.597 -13.320 5.823 -5.400 0.169 HADA R49 50 R49 HADB HADB H 0 0 N N N 3.563 -2.059 -13.971 6.480 -3.952 -0.630 HADB R49 51 R49 HAB HAB H 0 1 N N N 2.844 -2.651 -9.958 2.466 -3.944 0.852 HAB R49 52 R49 HABA HABA H 0 0 N N N 3.695 -1.269 -10.726 3.480 -5.396 1.035 HABA R49 53 R49 HABB HABB H 0 0 N N N 1.994 -1.636 -11.171 3.835 -3.936 1.990 HABB R49 54 R49 HAS HAS H 0 1 N N N 1.170 -2.238 -13.755 2.249 -1.815 0.100 HAS R49 55 R49 HNAX HNAX H 0 0 N N N -1.564 -4.871 -13.979 3.269 1.833 -0.002 HNAX R49 56 R49 HNAW HNAW H 0 0 N N N -2.981 -4.147 -15.489 1.154 2.785 0.302 HNAW R49 57 R49 HAM HAM H 0 1 N N N -0.825 -3.630 -18.141 -0.971 3.371 1.602 HAM R49 58 R49 HAO HAO H 0 1 N N N -1.480 -2.964 -20.444 -3.420 3.131 1.571 HAO R49 59 R49 HAL HAL H 0 1 N N N -4.771 -2.853 -16.708 -0.618 0.139 -1.174 HAL R49 60 R49 HAN HAN H 0 1 N N N -5.461 -2.263 -19.021 -3.066 -0.101 -1.207 HAN R49 61 R49 HNAY HNAY H 0 0 N N N -4.239 -2.994 -21.773 -5.353 2.147 0.123 HNAY R49 62 R49 HAT HAT H 0 1 N N N -4.336 -2.940 -23.559 -7.199 2.013 -0.254 HAT R49 63 R49 HNAE HNAE H 0 0 N N N -4.766 -2.378 -27.105 -9.440 2.781 -0.662 HNAE R49 64 R49 HNAA HNAA H 0 0 N N N -3.955 -3.360 -26.082 -10.752 1.735 -0.749 HNAA R49 65 R49 HAP HAP H 0 1 N N N -4.722 -0.226 -26.856 -10.538 -0.648 -0.476 HAP R49 66 R49 HAQ HAQ H 0 1 N N N -4.455 1.700 -25.342 -9.097 -2.564 -0.069 HAQ R49 67 R49 HAH HAH H 0 1 N N N -3.720 2.282 -20.861 -4.583 -3.154 0.653 HAH R49 68 R49 HAK HAK H 0 1 N N N -3.671 0.030 -19.861 -3.523 -0.941 0.573 HAK R49 69 # 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 R49 CAA CBA SING N N 1 R49 CAA HAA SING N N 2 R49 CAA HAAA SING N N 3 R49 CAA HAAB SING N N 4 R49 CAR CBA DOUB Y N 5 R49 CBA CAI SING Y N 6 R49 CAR CBE SING Y N 7 R49 CAR HAR SING N N 8 R49 CAI CAG DOUB Y N 9 R49 CAI HAI SING N N 10 R49 CAJ CAG SING Y N 11 R49 CAG HAG SING N N 12 R49 CBE CAJ DOUB Y N 13 R49 CAJ HAJ SING N N 14 R49 NBK CBE SING Y N 15 R49 CBH NBK SING Y N 16 R49 NBK NAV SING Y N 17 R49 CBG NAV DOUB Y N 18 R49 CAS CBG SING Y N 19 R49 CBG CBL SING N N 20 R49 CAD CBL SING N N 21 R49 CBL CAC SING N N 22 R49 CBL CAB SING N N 23 R49 CAC HAC SING N N 24 R49 CAC HACA SING N N 25 R49 CAC HACB SING N N 26 R49 CAD HAD SING N N 27 R49 CAD HADA SING N N 28 R49 CAD HADB SING N N 29 R49 CAB HAB SING N N 30 R49 CAB HABA SING N N 31 R49 CAB HABB SING N N 32 R49 CBH CAS DOUB Y N 33 R49 CAS HAS SING N N 34 R49 NAX CBH SING N N 35 R49 CAZ NAX SING N N 36 R49 NAX HNAX SING N N 37 R49 NAW CAZ SING N N 38 R49 OAF CAZ DOUB N N 39 R49 CBC NAW SING N N 40 R49 NAW HNAW SING N N 41 R49 CAM CBC DOUB Y N 42 R49 CAL CBC SING Y N 43 R49 CAO CAM SING Y N 44 R49 CAM HAM SING N N 45 R49 CBD CAO DOUB Y N 46 R49 CAO HAO SING N N 47 R49 CAN CAL DOUB Y N 48 R49 CAL HAL SING N N 49 R49 CBD CAN SING Y N 50 R49 CAN HAN SING N N 51 R49 NAY CBD SING N N 52 R49 CBF NAY SING N N 53 R49 NAY HNAY SING N N 54 R49 CBJ CBF DOUB Y N 55 R49 CBF CAK SING Y N 56 R49 CAT CBJ SING Y N 57 R49 CBI CBJ SING Y N 58 R49 CBB CAT DOUB Y N 59 R49 CAT HAT SING N N 60 R49 NAE CBB SING N N 61 R49 CAP CBB SING Y N 62 R49 NAE HNAE SING N N 63 R49 NAE HNAA SING N N 64 R49 CAP CAQ DOUB Y N 65 R49 CAP HAP SING N N 66 R49 CAQ CBI SING Y N 67 R49 CAQ HAQ SING N N 68 R49 CBI NAU DOUB Y N 69 R49 NAU CAH SING Y N 70 R49 CAH CAK DOUB Y N 71 R49 CAH HAH SING N N 72 R49 CAK HAK SING N N 73 # 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 R49 SMILES ACDLabs 10.04 "O=C(Nc3ccc(Nc1c2cc(N)ccc2ncc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C" R49 SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C" R49 SMILES CACTVS 3.341 "Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C" R49 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5c4cc(cc5)N" R49 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5c4cc(cc5)N" R49 InChI InChI 1.03 "InChI=1S/C30H31N7O/c1-19-6-5-7-23(16-19)37-28(18-27(36-37)30(2,3)4)35-29(38)34-22-11-9-21(10-12-22)33-26-14-15-32-25-13-8-20(31)17-24(25)26/h5-18H,31H2,1-4H3,(H,32,33)(H2,34,35,38)" R49 InChIKey InChI 1.03 MKHUGLZLKVCOGF-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 R49 "SYSTEMATIC NAME" ACDLabs 10.04 "1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea" R49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[4-[(6-aminoquinolin-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 R49 "Create component" 2009-06-16 RCSB R49 "Modify aromatic_flag" 2011-06-04 RCSB R49 "Modify descriptor" 2011-06-04 RCSB #