data_50J
# 
_chem_comp.id                                    50J 
_chem_comp.name                                  "3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-07 
_chem_comp.pdbx_modified_date                    2015-10-02 
_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                        522.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50J 
_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        5C27 
_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 
50J C1  C1  C 0 1 N N N -8.404 6.057  14.312 9.965  0.687  0.624  C1  50J 1  
50J C3  C2  C 0 1 N N N -6.126 5.581  13.666 7.637  0.468  -0.061 C3  50J 2  
50J O4  O1  O 0 1 N N N -5.826 6.448  14.421 7.705  1.583  -0.542 O4  50J 3  
50J C7  C3  C 0 1 Y N N -3.652 3.536  11.658 5.120  -2.286 0.335  C7  50J 4  
50J C8  C4  C 0 1 Y N N -2.473 4.149  12.177 4.009  -1.728 -0.291 C8  50J 5  
50J C10 C5  C 0 1 N N N -0.596 3.445  10.766 1.637  -1.809 -0.267 C10 50J 6  
50J C12 C6  C 0 1 Y N N 0.821  3.097  10.878 0.377  -2.583 -0.243 C12 50J 7  
50J C13 C7  C 0 1 Y N N 1.725  3.585  9.933  0.411  -3.977 -0.317 C13 50J 8  
50J C14 C8  C 0 1 Y N N 3.064  3.232  10.066 -0.765 -4.700 -0.294 C14 50J 9  
50J C15 C9  C 0 1 Y N N 3.496  2.411  11.097 -1.980 -4.050 -0.198 C15 50J 10 
50J C16 C10 C 0 1 Y N N 2.604  1.918  12.050 -2.027 -2.659 -0.124 C16 50J 11 
50J C19 C11 C 0 1 Y N N 4.314  1.147  13.566 -4.479 -2.695 -0.002 C19 50J 12 
50J C21 C12 C 0 1 Y N N 5.934  0.344  15.179 -6.977 -2.500 0.131  C21 50J 13 
50J C22 C13 C 0 1 Y N N 5.814  -0.549 16.146 -7.768 -1.406 0.231  C22 50J 14 
50J N23 N1  N 0 1 Y N N 4.572  -1.035 16.197 -6.992 -0.322 0.254  N23 50J 15 
50J C24 C14 C 0 1 Y N N 3.880  -0.473 15.231 -5.727 -0.692 0.171  C24 50J 16 
50J N26 N2  N 0 1 N N N 1.709  -1.461 15.480 -4.514 1.414  0.207  N26 50J 17 
50J C27 C15 C 0 1 Y N N 0.361  -1.752 15.286 -3.307 2.118  0.287  C27 50J 18 
50J C30 C16 C 0 1 Y N N -2.346 -2.451 14.996 -0.913 3.507  0.447  C30 50J 19 
50J C32 C17 C 0 1 N N N -4.539 -3.035 15.928 1.332  3.557  1.232  C32 50J 20 
50J C33 C18 C 0 1 Y N N -1.821 -1.389 14.207 -1.995 4.061  -0.231 C33 50J 21 
50J C35 C19 C 0 1 N N N -2.242 0.431  12.573 -3.028 5.790  -1.496 C35 50J 22 
50J N2  N3  N 0 1 N N N -7.430 5.277  13.510 8.714  -0.071 0.545  N2  50J 23 
50J C5  C20 C 0 1 Y N N -4.949 5.005  13.058 6.376  -0.295 -0.141 C5  50J 24 
50J C6  C21 C 0 1 Y N N -4.918 3.968  12.115 6.297  -1.576 0.412  C6  50J 25 
50J N9  N4  N 0 1 N N N -1.195 3.803  11.884 2.819  -2.448 -0.367 N9  50J 26 
50J O11 O2  O 0 1 N N N -1.164 3.390  9.706  1.606  -0.596 -0.198 O11 50J 27 
50J C17 C22 C 0 1 Y N N 1.266  2.257  11.941 -0.846 -1.923 -0.140 C17 50J 28 
50J C18 C23 C 0 1 Y N N 3.043  1.045  13.168 -3.334 -1.964 -0.022 C18 50J 29 
50J N20 N5  N 0 1 Y N N 4.742  0.409  14.592 -5.689 -2.061 0.093  N20 50J 30 
50J C25 C24 C 0 1 Y N N 2.553  -0.596 14.802 -4.506 0.030  0.142  C25 50J 31 
50J C28 C25 C 0 1 Y N N -0.167 -2.789 16.052 -2.224 1.566  0.959  C28 50J 32 
50J C29 C26 C 0 1 Y N N -1.520 -3.124 15.910 -1.031 2.260  1.038  C29 50J 33 
50J O31 O3  O 0 1 N N N -3.660 -2.800 14.847 0.262  4.188  0.525  O31 50J 34 
50J O34 O4  O 0 1 N N N -2.657 -0.703 13.293 -1.878 5.283  -0.816 O34 50J 35 
50J C36 C27 C 0 1 Y N N -0.462 -1.070 14.386 -3.190 3.366  -0.311 C36 50J 36 
50J N37 N6  N 0 1 Y N N 2.195  0.156  13.793 -3.365 -0.622 0.050  N37 50J 37 
50J C38 C28 C 0 1 Y N N -2.585 5.162  13.109 4.085  -0.452 -0.842 C38 50J 38 
50J C39 C29 C 0 1 Y N N -3.781 5.607  13.547 5.259  0.262  -0.769 C39 50J 39 
50J H1  H1  H 0 1 N N N -9.424 5.710  14.090 10.316 0.914  -0.382 H1  50J 40 
50J H2  H2  H 0 1 N N N -8.194 5.916  15.382 9.794  1.615  1.169  H2  50J 41 
50J H3  H3  H 0 1 N N N -8.317 7.124  14.058 10.717 0.094  1.146  H3  50J 42 
50J H4  H4  H 0 1 N N N -3.578 2.749  10.922 5.057  -3.274 0.765  H4  50J 43 
50J H5  H5  H 0 1 N N N 1.395  4.218  9.123  1.358  -4.490 -0.392 H5  50J 44 
50J H6  H6  H 0 1 N N N 3.782  3.605  9.351  -0.734 -5.778 -0.352 H6  50J 45 
50J H7  H7  H 0 1 N N N 4.542  2.149  11.163 -2.896 -4.622 -0.182 H7  50J 46 
50J H8  H8  H 0 1 N N N 4.990  1.821  13.061 -4.436 -3.772 -0.064 H8  50J 47 
50J H9  H9  H 0 1 N N N 6.819  0.906  14.919 -7.306 -3.528 0.090  H9  50J 48 
50J H10 H10 H 0 1 N N N 6.615  -0.846 16.807 -8.847 -1.410 0.284  H10 50J 49 
50J H11 H11 H 0 1 N N N 2.139  -1.959 16.233 -5.356 1.895  0.198  H11 50J 50 
50J H12 H12 H 0 1 N N N -5.534 -3.299 15.541 1.029  3.376  2.263  H12 50J 51 
50J H13 H13 H 0 1 N N N -4.153 -3.862 16.541 1.575  2.609  0.752  H13 50J 52 
50J H14 H14 H 0 1 N N N -4.614 -2.126 16.544 2.208  4.205  1.219  H14 50J 53 
50J H15 H15 H 0 1 N N N -3.065 0.781  11.932 -2.800 6.769  -1.916 H15 50J 54 
50J H16 H16 H 0 1 N N N -1.960 1.229  13.276 -3.306 5.106  -2.299 H16 50J 55 
50J H17 H17 H 0 1 N N N -1.376 0.171  11.947 -3.856 5.880  -0.793 H17 50J 56 
50J H18 H18 H 0 1 N N N -7.727 4.558  12.882 8.660  -0.960 0.929  H18 50J 57 
50J H19 H19 H 0 1 N N N -5.829 3.516  11.751 7.159  -2.010 0.898  H19 50J 58 
50J H20 H20 H 0 1 N N N -0.584 3.824  12.675 2.841  -3.410 -0.491 H20 50J 59 
50J H21 H21 H 0 1 N N N 0.556  1.884  12.664 -0.878 -0.845 -0.077 H21 50J 60 
50J H22 H22 H 0 1 N N N 0.459  -3.328 16.747 -2.315 0.594  1.420  H22 50J 61 
50J H23 H23 H 0 1 N N N -1.936 -3.916 16.516 -0.190 1.829  1.561  H23 50J 62 
50J H24 H24 H 0 1 N N N -0.038 -0.265 13.804 -4.030 3.795  -0.836 H24 50J 63 
50J H25 H25 H 0 1 N N N -1.685 5.613  13.500 3.221  -0.023 -1.328 H25 50J 64 
50J H26 H26 H 0 1 N N N -3.838 6.414  14.263 5.317  1.252  -1.197 H26 50J 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 
50J O11 C10 DOUB N N 1  
50J C13 C14 DOUB Y N 2  
50J C13 C12 SING Y N 3  
50J C14 C15 SING Y N 4  
50J C10 C12 SING N N 5  
50J C10 N9  SING N N 6  
50J C12 C17 DOUB Y N 7  
50J C15 C16 DOUB Y N 8  
50J C7  C6  DOUB Y N 9  
50J C7  C8  SING Y N 10 
50J N9  C8  SING N N 11 
50J C17 C16 SING Y N 12 
50J C16 C18 SING N N 13 
50J C6  C5  SING Y N 14 
50J C8  C38 DOUB Y N 15 
50J C35 O34 SING N N 16 
50J C5  C39 DOUB Y N 17 
50J C5  C3  SING N N 18 
50J C38 C39 SING Y N 19 
50J C18 C19 DOUB Y N 20 
50J C18 N37 SING Y N 21 
50J O34 C33 SING N N 22 
50J N2  C3  SING N N 23 
50J N2  C1  SING N N 24 
50J C19 N20 SING Y N 25 
50J C3  O4  DOUB N N 26 
50J N37 C25 DOUB Y N 27 
50J C33 C36 DOUB Y N 28 
50J C33 C30 SING Y N 29 
50J C36 C27 SING Y N 30 
50J N20 C21 SING Y N 31 
50J N20 C24 SING Y N 32 
50J C25 C24 SING Y N 33 
50J C25 N26 SING N N 34 
50J O31 C30 SING N N 35 
50J O31 C32 SING N N 36 
50J C30 C29 DOUB Y N 37 
50J C21 C22 DOUB Y N 38 
50J C24 N23 DOUB Y N 39 
50J C27 N26 SING N N 40 
50J C27 C28 DOUB Y N 41 
50J C29 C28 SING Y N 42 
50J C22 N23 SING Y N 43 
50J C1  H1  SING N N 44 
50J C1  H2  SING N N 45 
50J C1  H3  SING N N 46 
50J C7  H4  SING N N 47 
50J C13 H5  SING N N 48 
50J C14 H6  SING N N 49 
50J C15 H7  SING N N 50 
50J C19 H8  SING N N 51 
50J C21 H9  SING N N 52 
50J C22 H10 SING N N 53 
50J N26 H11 SING N N 54 
50J C32 H12 SING N N 55 
50J C32 H13 SING N N 56 
50J C32 H14 SING N N 57 
50J C35 H15 SING N N 58 
50J C35 H16 SING N N 59 
50J C35 H17 SING N N 60 
50J N2  H18 SING N N 61 
50J C6  H19 SING N N 62 
50J N9  H20 SING N N 63 
50J C17 H21 SING N N 64 
50J C28 H22 SING N N 65 
50J C29 H23 SING N N 66 
50J C36 H24 SING N N 67 
50J C38 H25 SING N N 68 
50J C39 H26 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 
50J SMILES           ACDLabs              12.01 "CNC(=O)c1ccc(cc1)NC(c2cc(ccc2)c5cn3ccnc3c(Nc4ccc(c(c4)OC)OC)n5)=O"                                                                                                                        
50J InChI            InChI                1.03  "InChI=1S/C29H26N6O4/c1-30-28(36)18-7-9-21(10-8-18)33-29(37)20-6-4-5-19(15-20)23-17-35-14-13-31-27(35)26(34-23)32-22-11-12-24(38-2)25(16-22)39-3/h4-17H,1-3H3,(H,30,36)(H,32,34)(H,33,37)" 
50J InChIKey         InChI                1.03  OZJUQJCHSOXJDE-UHFFFAOYSA-N                                                                                                                                                                
50J SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1"                                                                                                                        
50J SMILES           CACTVS               3.385 "CNC(=O)c1ccc(NC(=O)c2cccc(c2)c3cn4ccnc4c(Nc5ccc(OC)c(OC)c5)n3)cc1"                                                                                                                        
50J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(c(c5)OC)OC"                                                                                                                        
50J SMILES           "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(c(c5)OC)OC"                                                                                                                        
# 
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 
50J "SYSTEMATIC NAME" ACDLabs              12.01 "3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide" 
50J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]-N-[4-(methylcarbamoyl)phenyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
50J "Create component" 2015-07-07 RCSB 
50J "Initial release"  2015-10-07 RCSB 
# 
