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 
# 
