data_052
# 
_chem_comp.id                                    052 
_chem_comp.name                                  "N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-24 
_chem_comp.pdbx_modified_date                    2016-04-22 
_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                        512.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     052 
_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        4ZEG 
_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 
052 C11 C1  C 0 1 Y N N 35.860 33.116 67.431 -0.722  1.763  -0.042 C11 052 1  
052 C13 C2  C 0 1 Y N N 36.559 38.929 70.269 -2.608  -4.305 0.509  C13 052 2  
052 C14 C3  C 0 1 Y N N 35.208 38.641 70.207 -1.716  -4.285 1.565  C14 052 3  
052 C16 C4  C 0 1 Y N N 35.429 38.109 67.865 -0.088  -3.215 0.168  C16 052 4  
052 C17 C5  C 0 1 Y N N 36.789 38.378 67.919 -0.984  -3.240 -0.892 C17 052 5  
052 C18 C6  C 0 1 Y N N 37.347 38.788 69.118 -2.241  -3.785 -0.719 C18 052 6  
052 C19 C7  C 0 1 Y N N 38.066 34.295 70.376 -4.276  2.101  1.081  C19 052 7  
052 C21 C8  C 0 1 Y N N 36.702 33.070 68.710 -2.184  1.572  0.047  C21 052 8  
052 C22 C9  C 0 1 Y N N 36.818 31.925 69.439 -2.827  0.683  -0.821 C22 052 9  
052 C23 C10 C 0 1 Y N N 37.588 31.926 70.618 -4.178  0.509  -0.743 C23 052 10 
052 C24 C11 C 0 1 N N N 38.672 35.626 70.831 -5.075  2.863  2.107  C24 052 11 
052 C25 C12 C 0 1 Y N N 38.193 33.107 71.092 -4.920  1.217  0.210  C25 052 12 
052 C26 C13 C 0 1 N N N 39.021 33.042 72.345 -6.380  1.029  0.295  C26 052 13 
052 C28 C14 C 0 1 N N N 39.994 31.017 74.716 -9.055  -1.179 -1.167 C28 052 14 
052 C29 C15 C 0 1 N N N 38.810 31.226 75.594 -9.269  0.182  -1.833 C29 052 15 
052 C1  C16 C 0 1 N N N 34.460 37.218 60.226 8.678   1.369  -0.794 C1  052 16 
052 C2  C17 C 0 1 N N N 34.117 38.063 58.988 9.918   0.476  -0.885 C2  052 17 
052 O1  O1  O 0 1 N N N 32.857 37.714 58.498 10.084  -0.227 0.349  O1  052 18 
052 C3  C18 C 0 1 N N N 32.581 36.328 58.375 8.964   -1.043 0.702  C3  052 19 
052 C4  C19 C 0 1 N N N 32.695 35.631 59.739 7.714   -0.166 0.809  C4  052 20 
052 N1  N1  N 0 1 N N N 33.333 36.472 60.772 7.508   0.542  -0.462 N1  052 21 
052 C5  C20 C 0 1 N N N 33.204 36.197 62.235 6.284   1.354  -0.421 C5  052 22 
052 C6  C21 C 0 1 N N N 33.477 34.737 62.459 5.066   0.434  -0.323 C6  052 23 
052 N2  N2  N 0 1 N N N 33.229 34.332 63.829 3.845   1.243  -0.281 N2  052 24 
052 N3  N3  N 0 1 Y N N 35.451 35.590 67.195 0.169   -0.579 -0.015 N3  052 25 
052 C7  C22 C 0 1 Y N N 34.005 34.795 64.949 2.614   0.630  -0.192 C7  052 26 
052 C8  C23 C 0 1 Y N N 34.081 36.110 65.273 2.521   -0.733 -0.142 C8  052 27 
052 C9  C24 C 0 1 Y N N 34.811 36.459 66.377 1.257   -1.330 -0.051 C9  052 28 
052 C10 C25 C 0 1 Y N N 35.396 32.042 66.688 -0.045  2.990  -0.115 C10 052 29 
052 C12 C26 C 0 1 Y N N 35.349 34.261 66.846 0.251   0.753  -0.064 C12 052 30 
052 N4  N4  N 0 1 Y N N 34.632 33.898 65.776 1.466   1.378  -0.152 N4  052 31 
052 N5  N5  N 0 1 Y N N 34.679 32.555 65.620 1.241   2.759  -0.182 N5  052 32 
052 O2  O2  O 0 1 N N N 34.852 37.765 66.639 1.149   -2.679 -0.000 O2  052 33 
052 C15 C27 C 0 1 Y N N 34.646 38.227 68.997 -0.457  -3.741 1.397  C15 052 34 
052 C20 C28 C 0 1 Y N N 37.312 34.239 69.208 -2.925  2.279  0.998  C20 052 35 
052 O3  O3  O 0 1 N N N 40.184 33.412 72.303 -7.010  1.559  1.190  O3  052 36 
052 N6  N6  N 0 1 N N N 38.482 32.486 73.530 -7.016  0.270  -0.619 N6  052 37 
052 C27 C29 C 0 1 N N N 39.287 32.360 74.698 -8.467  0.083  -0.534 C27 052 38 
052 H1  H1  H 0 1 N N N 37.003 39.260 71.196 -3.592  -4.730 0.642  H1  052 39 
052 H2  H2  H 0 1 N N N 34.591 38.736 71.088 -2.003  -4.694 2.522  H2  052 40 
052 H3  H3  H 0 1 N N N 37.404 38.269 67.038 -0.700  -2.831 -1.850 H3  052 41 
052 H4  H4  H 0 1 N N N 38.404 39.002 69.167 -2.939  -3.806 -1.543 H4  052 42 
052 H5  H5  H 0 1 N N N 36.322 31.022 69.115 -2.254  0.137  -1.556 H5  052 43 
052 H6  H6  H 0 1 N N N 37.717 31.006 71.168 -4.674  -0.177 -1.413 H6  052 44 
052 H7  H7  H 0 1 N N N 37.953 36.157 71.472 -5.225  2.239  2.988  H7  052 45 
052 H8  H8  H 0 1 N N N 39.596 35.434 71.397 -4.535  3.767  2.390  H8  052 46 
052 H9  H9  H 0 1 N N N 38.903 36.244 69.951 -6.042  3.135  1.686  H9  052 47 
052 H10 H10 H 0 1 N N N 39.920 30.347 73.847 -9.912  -1.638 -0.673 H10 052 48 
052 H11 H11 H 0 1 N N N 40.997 30.932 75.160 -8.363  -1.871 -1.647 H11 052 49 
052 H12 H12 H 0 1 N N N 38.941 31.296 76.684 -8.717  0.385  -2.751 H12 052 50 
052 H13 H13 H 0 1 N N N 37.864 30.711 75.371 -10.266 0.618  -1.777 H13 052 51 
052 H14 H14 H 0 1 N N N 35.246 36.501 59.947 8.825   2.119  -0.016 H14 052 52 
052 H15 H15 H 0 1 N N N 34.840 37.891 61.009 8.514   1.865  -1.751 H15 052 53 
052 H16 H16 H 0 1 N N N 34.872 37.886 58.207 9.792   -0.239 -1.698 H16 052 54 
052 H17 H17 H 0 1 N N N 34.117 39.128 59.264 10.797  1.092  -1.075 H17 052 55 
052 H18 H18 H 0 1 N N N 31.561 36.196 57.986 8.811   -1.803 -0.065 H18 052 56 
052 H19 H19 H 0 1 N N N 33.301 35.876 57.677 9.153   -1.526 1.661  H19 052 57 
052 H20 H20 H 0 1 N N N 31.684 35.365 60.081 6.847   -0.791 1.022  H20 052 58 
052 H21 H21 H 0 1 N N N 33.293 34.716 59.615 7.846   0.559  1.612  H21 052 59 
052 H23 H23 H 0 1 N N N 33.932 36.803 62.794 6.314   2.012  0.447  H23 052 60 
052 H24 H24 H 0 1 N N N 32.186 36.443 62.573 6.215   1.953  -1.329 H24 052 61 
052 H25 H25 H 0 1 N N N 32.827 34.150 61.794 5.036   -0.224 -1.191 H25 052 62 
052 H26 H26 H 0 1 N N N 34.530 34.533 62.216 5.135   -0.165 0.585  H26 052 63 
052 H27 H27 H 0 1 N N N 32.284 34.595 64.024 3.903   2.211  -0.316 H27 052 64 
052 H28 H28 H 0 1 N N N 33.580 36.859 64.678 3.412   -1.342 -0.172 H28 052 65 
052 H29 H29 H 0 1 N N N 35.563 30.997 66.903 -0.509  3.965  -0.116 H29 052 66 
052 H30 H30 H 0 1 N N N 33.592 37.998 68.946 0.238   -3.722 2.224  H30 052 67 
052 H31 H31 H 0 1 N N N 37.186 35.152 68.645 -2.428  2.965  1.668  H31 052 68 
052 H32 H32 H 0 1 N N N 37.530 32.180 73.547 -6.514  -0.153 -1.332 H32 052 69 
052 H33 H33 H 0 1 N N N 39.778 33.233 75.153 -8.936  0.455  0.377  H33 052 70 
# 
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 
052 C3  O1  SING N N 1  
052 C3  C4  SING N N 2  
052 O1  C2  SING N N 3  
052 C2  C1  SING N N 4  
052 C4  N1  SING N N 5  
052 C1  N1  SING N N 6  
052 N1  C5  SING N N 7  
052 C5  C6  SING N N 8  
052 C6  N2  SING N N 9  
052 N2  C7  SING N N 10 
052 C7  C8  DOUB Y N 11 
052 C7  N4  SING Y N 12 
052 C8  C9  SING Y N 13 
052 N5  N4  SING Y N 14 
052 N5  C10 DOUB Y N 15 
052 N4  C12 SING Y N 16 
052 C9  O2  SING N N 17 
052 C9  N3  DOUB Y N 18 
052 O2  C16 SING N N 19 
052 C10 C11 SING Y N 20 
052 C12 N3  SING Y N 21 
052 C12 C11 DOUB Y N 22 
052 C11 C21 SING N N 23 
052 C16 C17 DOUB Y N 24 
052 C16 C15 SING Y N 25 
052 C17 C18 SING Y N 26 
052 C21 C20 DOUB Y N 27 
052 C21 C22 SING Y N 28 
052 C15 C14 DOUB Y N 29 
052 C18 C13 DOUB Y N 30 
052 C20 C19 SING Y N 31 
052 C22 C23 DOUB Y N 32 
052 C14 C13 SING Y N 33 
052 C19 C24 SING N N 34 
052 C19 C25 DOUB Y N 35 
052 C23 C25 SING Y N 36 
052 C25 C26 SING N N 37 
052 O3  C26 DOUB N N 38 
052 C26 N6  SING N N 39 
052 N6  C27 SING N N 40 
052 C27 C28 SING N N 41 
052 C27 C29 SING N N 42 
052 C28 C29 SING N N 43 
052 C13 H1  SING N N 44 
052 C14 H2  SING N N 45 
052 C17 H3  SING N N 46 
052 C18 H4  SING N N 47 
052 C22 H5  SING N N 48 
052 C23 H6  SING N N 49 
052 C24 H7  SING N N 50 
052 C24 H8  SING N N 51 
052 C24 H9  SING N N 52 
052 C28 H10 SING N N 53 
052 C28 H11 SING N N 54 
052 C29 H12 SING N N 55 
052 C29 H13 SING N N 56 
052 C1  H14 SING N N 57 
052 C1  H15 SING N N 58 
052 C2  H16 SING N N 59 
052 C2  H17 SING N N 60 
052 C3  H18 SING N N 61 
052 C3  H19 SING N N 62 
052 C4  H20 SING N N 63 
052 C4  H21 SING N N 64 
052 C5  H23 SING N N 65 
052 C5  H24 SING N N 66 
052 C6  H25 SING N N 67 
052 C6  H26 SING N N 68 
052 N2  H27 SING N N 69 
052 C8  H28 SING N N 70 
052 C10 H29 SING N N 71 
052 C15 H30 SING N N 72 
052 C20 H31 SING N N 73 
052 N6  H32 SING N N 74 
052 C27 H33 SING N N 75 
# 
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 
052 SMILES           ACDLabs              12.01 "c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6"                                                                                                                                
052 InChI            InChI                1.03  "InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)" 
052 InChIKey         InChI                1.03  AKGWVDBXMHMMSD-UHFFFAOYSA-N                                                                                                                                                                      
052 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34"                                                                                                                                    
052 SMILES           CACTVS               3.385 "Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34"                                                                                                                                    
052 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6"                                                                                                                                      
052 SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6"                                                                                                                                      
# 
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 
052 "SYSTEMATIC NAME" ACDLabs              12.01 "N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide" 
052 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxy-pyrazolo[1,5-a]pyrimidin-3-yl]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 
052 "Create component" 2015-04-24 RCSB 
052 "Create component" 2015-07-29 RCSB 
052 "Initial release"  2016-04-27 RCSB 
# 
