data_A1A7Q
# 
_chem_comp.id                                    A1A7Q 
_chem_comp.name                                  "N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H33 Cl N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        585.099 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7Q 
_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        9DMI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1A7Q C13  C1  C  0 1 Y N N N N N 177.397 209.366 195.454 2.179   -1.548 -1.310 C13  A1A7Q 1  
A1A7Q C15  C2  C  0 1 Y N N N N N 178.638 210.779 193.706 2.997   0.145  -3.014 C15  A1A7Q 2  
A1A7Q C17  C3  C  0 1 Y N N N N N 177.043 211.101 192.112 4.729   1.109  -1.958 C17  A1A7Q 3  
A1A7Q C21  C4  C  0 1 N N N N N N 173.000 209.388 194.129 5.264   -2.052 1.277  C21  A1A7Q 4  
A1A7Q C22  C5  C  0 1 N N N N N N 172.114 208.458 193.306 4.657   -3.101 2.213  C22  A1A7Q 5  
A1A7Q C24  C6  C  0 1 N N N N N N 173.745 206.764 193.388 3.309   -1.418 3.255  C24  A1A7Q 6  
A1A7Q C01  C7  C  0 1 N N N N N N 178.939 201.766 203.777 -9.435  -2.865 -0.329 C01  A1A7Q 7  
A1A7Q C02  C8  C  0 1 Y N N N N N 179.599 202.018 202.426 -8.282  -1.903 -0.206 C02  A1A7Q 8  
A1A7Q C03  C9  C  0 1 Y N N N N N 181.074 201.694 202.227 -7.174  -2.046 -1.020 C03  A1A7Q 9  
A1A7Q C04  C10 C  0 1 Y N N N N N 181.634 201.909 201.061 -6.115  -1.166 -0.909 C04  A1A7Q 10 
A1A7Q C05  C11 C  0 1 Y N N N N N 180.812 202.493 199.922 -6.165  -0.136 0.022  C05  A1A7Q 11 
A1A7Q C07  C12 C  0 1 Y N N N N N 181.387 203.886 197.869 -3.773  0.450  -0.019 C07  A1A7Q 12 
A1A7Q C09  C13 C  0 1 N N N N N N 179.788 205.799 197.344 -1.917  -0.965 -0.459 C09  A1A7Q 13 
A1A7Q C11  C14 C  0 1 Y N N N N N 178.260 207.887 197.211 -0.024  -2.366 -0.800 C11  A1A7Q 14 
A1A7Q C12  C15 C  0 1 Y N N N N N 178.475 208.458 196.043 0.800   -1.356 -1.272 C12  A1A7Q 15 
A1A7Q C14  C16 C  0 1 Y N N N N N 177.513 210.110 194.119 3.067   -0.470 -1.808 C14  A1A7Q 16 
A1A7Q C18  C17 C  0 1 Y N N N N N 176.397 210.294 193.112 4.194   0.140  -1.092 C18  A1A7Q 17 
A1A7Q C19  C18 C  0 1 Y N N N N N 175.093 209.925 192.921 4.780   -0.035 0.169  C19  A1A7Q 18 
A1A7Q C25  C19 C  0 1 N N N N N N 174.804 207.711 193.924 3.902   -0.351 2.328  C25  A1A7Q 19 
A1A7Q C27  C20 C  0 1 Y N N N N N 175.115 211.066 190.912 6.295   1.627  -0.351 C27  A1A7Q 20 
A1A7Q C30  C21 C  0 1 Y N N N N N 176.311 209.599 196.153 2.723   -2.756 -0.873 C30  A1A7Q 21 
A1A7Q C31  C22 C  0 1 Y N N N N N 176.069 208.945 197.497 1.895   -3.756 -0.405 C31  A1A7Q 22 
A1A7Q C32  C23 C  0 1 Y N N N N N 176.984 208.155 197.986 0.526   -3.566 -0.367 C32  A1A7Q 23 
A1A7Q C34  C24 C  0 1 Y N N N N N 182.121 203.675 196.744 -3.062  1.594  0.176  C34  A1A7Q 24 
A1A7Q C35  C25 C  0 1 Y N N N N N 182.627 202.355 196.802 -3.969  2.618  0.465  C35  A1A7Q 25 
A1A7Q C36  C26 C  0 1 N N N N N N 183.500 201.697 195.756 -3.613  4.055  0.750  C36  A1A7Q 26 
A1A7Q C37  C27 C  0 1 N N N N N N 184.729 202.571 195.547 -4.815  4.763  1.376  C37  A1A7Q 27 
A1A7Q C38  C28 C  0 1 N N N N N N 182.712 201.570 194.463 -2.430  4.105  1.719  C38  A1A7Q 28 
A1A7Q C39  C29 C  0 1 N N N N N N 183.910 200.316 196.241 -3.232  4.754  -0.557 C39  A1A7Q 29 
A1A7Q C41  C30 C  0 1 Y N N N N N 179.541 202.773 200.092 -7.279  0.005  0.838  C41  A1A7Q 30 
A1A7Q C42  C31 C  0 1 Y N N N N N 178.887 202.518 201.442 -8.337  -0.875 0.718  C42  A1A7Q 31 
A1A7Q N06  N1  N  0 1 Y N N N N N 181.442 202.722 198.642 -5.090  0.755  0.141  N06  A1A7Q 32 
A1A7Q N08  N2  N  0 1 N N N N N N 180.705 205.108 198.221 -3.249  -0.805 -0.330 N08  A1A7Q 33 
A1A7Q N10  N3  N  0 1 N N N N N N 179.209 207.013 197.863 -1.410  -2.177 -0.760 N10  A1A7Q 34 
A1A7Q N16  N4  N  0 1 Y N N N N N 178.302 211.308 192.560 3.989   1.083  -3.109 N16  A1A7Q 35 
A1A7Q N20  N5  N  0 1 N N N N N N 174.394 209.101 193.875 4.287   -0.977 1.055  N20  A1A7Q 36 
A1A7Q N26  N6  N  0 1 Y N N N N N 174.477 210.318 191.816 5.821   0.726  0.493  N26  A1A7Q 37 
A1A7Q N29  N7  N  0 1 Y N N N N N 176.379 211.460 191.043 5.779   1.820  -1.546 N29  A1A7Q 38 
A1A7Q N40  N8  N  0 1 Y N N N N N 182.211 201.785 197.956 -5.178  2.119  0.448  N40  A1A7Q 39 
A1A7Q O23  O1  O  0 1 N N N N N N 172.851 207.496 192.603 4.261   -2.470 3.434  O23  A1A7Q 40 
A1A7Q O33  O2  O  0 1 N N N N N N 179.533 205.394 196.269 -1.172  -0.016 -0.303 O33  A1A7Q 41 
A1A7Q CL28 CL1 CL 0 0 N N N N N N 174.214 211.555 189.455 7.662   2.582  0.131  CL28 A1A7Q 42 
A1A7Q H1   H1  H  0 1 N N N N N N 179.588 210.852 194.215 2.272   -0.074 -3.784 H1   A1A7Q 43 
A1A7Q H2   H2  H  0 1 N N N N N N 172.787 210.431 193.853 6.165   -1.638 1.730  H2   A1A7Q 44 
A1A7Q H3   H3  H  0 1 N N N N N N 172.787 209.241 195.198 5.516   -2.518 0.324  H3   A1A7Q 45 
A1A7Q H4   H4  H  0 1 N N N N N N 171.544 209.062 192.585 3.787   -3.553 1.738  H4   A1A7Q 46 
A1A7Q H5   H5  H  0 1 N N N N N N 171.418 207.943 193.984 5.398   -3.872 2.425  H5   A1A7Q 47 
A1A7Q H6   H6  H  0 1 N N N N N N 173.207 206.297 194.226 3.074   -0.971 4.221  H6   A1A7Q 48 
A1A7Q H7   H7  H  0 1 N N N N N N 174.221 205.983 192.777 2.399   -1.822 2.811  H7   A1A7Q 49 
A1A7Q H8   H8  H  0 1 N N N N N N 178.527 200.746 203.800 -9.278  -3.709 0.342  H8   A1A7Q 50 
A1A7Q H9   H9  H  0 1 N N N N N N 179.686 201.878 204.576 -10.362 -2.357 -0.063 H9   A1A7Q 51 
A1A7Q H10  H10 H  0 1 N N N N N N 178.127 202.493 203.930 -9.500  -3.224 -1.356 H10  A1A7Q 52 
A1A7Q H11  H11 H  0 1 N N N N N N 181.656 201.289 203.042 -7.136  -2.847 -1.743 H11  A1A7Q 53 
A1A7Q H12  H12 H  0 1 N N N N N N 182.677 201.672 200.910 -5.250  -1.278 -1.545 H12  A1A7Q 54 
A1A7Q H13  H13 H  0 1 N N N N N N 179.399 208.287 195.511 0.374   -0.422 -1.609 H13  A1A7Q 55 
A1A7Q H14  H14 H  0 1 N N N N N N 175.017 207.444 194.970 3.159   0.424  2.143  H14  A1A7Q 56 
A1A7Q H15  H15 H  0 1 N N N N N N 175.717 207.593 193.323 4.780   0.091  2.798  H15  A1A7Q 57 
A1A7Q H16  H16 H  0 1 N N N N N N 175.569 210.277 195.758 3.791   -2.909 -0.902 H16  A1A7Q 58 
A1A7Q H17  H17 H  0 1 N N N N N N 175.155 209.130 198.041 2.318   -4.691 -0.067 H17  A1A7Q 59 
A1A7Q H18  H18 H  0 1 N N N N N N 176.832 207.689 198.948 -0.117  -4.352 0.000  H18  A1A7Q 60 
A1A7Q H19  H19 H  0 1 N N N N N N 182.288 204.387 195.949 -1.988  1.693  0.117  H19  A1A7Q 61 
A1A7Q H20  H20 H  0 1 N N N N N N 185.287 202.652 196.492 -5.658  4.728  0.686  H20  A1A7Q 62 
A1A7Q H21  H21 H  0 1 N N N N N N 185.373 202.120 194.778 -5.086  4.265  2.307  H21  A1A7Q 63 
A1A7Q H22  H22 H  0 1 N N N N N N 184.415 203.573 195.220 -4.558  5.802  1.582  H22  A1A7Q 64 
A1A7Q H23  H23 H  0 1 N N N N N N 181.829 200.936 194.632 -2.172  5.144  1.924  H23  A1A7Q 65 
A1A7Q H24  H24 H  0 1 N N N N N N 182.389 202.568 194.131 -2.701  3.606  2.649  H24  A1A7Q 66 
A1A7Q H25  H25 H  0 1 N N N N N N 183.348 201.114 193.690 -1.573  3.600  1.272  H25  A1A7Q 67 
A1A7Q H26  H26 H  0 1 N N N N N N 184.480 200.410 197.177 -4.075  4.718  -1.247 H26  A1A7Q 68 
A1A7Q H27  H27 H  0 1 N N N N N N 183.011 199.708 196.419 -2.975  5.793  -0.351 H27  A1A7Q 69 
A1A7Q H28  H28 H  0 1 N N N N N N 184.536 199.830 195.478 -2.376  4.249  -1.003 H28  A1A7Q 70 
A1A7Q H29  H29 H  0 1 N N N N N N 178.962 203.182 199.277 -7.320  0.804  1.563  H29  A1A7Q 71 
A1A7Q H30  H30 H  0 1 N N N N N N 177.842 202.747 201.590 -9.204  -0.766 1.353  H30  A1A7Q 72 
A1A7Q H31  H31 H  0 1 N N N N N N 180.877 205.500 199.125 -3.843  -1.561 -0.454 H31  A1A7Q 73 
A1A7Q H32  H32 H  0 1 N N N N N N 179.498 207.282 198.782 -2.006  -2.919 -0.949 H32  A1A7Q 74 
A1A7Q H33  H33 H  0 1 N N N N N N 178.955 211.849 192.031 4.142   1.652  -3.879 H33  A1A7Q 75 
# 
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 
A1A7Q CL28 C27 SING N N 1  
A1A7Q C27  N29 DOUB Y N 2  
A1A7Q C27  N26 SING Y N 3  
A1A7Q N29  C17 SING Y N 4  
A1A7Q N26  C19 DOUB Y N 5  
A1A7Q C17  N16 SING Y N 6  
A1A7Q C17  C18 DOUB Y N 7  
A1A7Q N16  C15 SING Y N 8  
A1A7Q O23  C22 SING N N 9  
A1A7Q O23  C24 SING N N 10 
A1A7Q C19  C18 SING Y N 11 
A1A7Q C19  N20 SING N N 12 
A1A7Q C18  C14 SING Y N 13 
A1A7Q C22  C21 SING N N 14 
A1A7Q C24  C25 SING N N 15 
A1A7Q C15  C14 DOUB Y N 16 
A1A7Q N20  C25 SING N N 17 
A1A7Q N20  C21 SING N N 18 
A1A7Q C14  C13 SING N N 19 
A1A7Q C38  C36 SING N N 20 
A1A7Q C13  C12 DOUB Y N 21 
A1A7Q C13  C30 SING Y N 22 
A1A7Q C37  C36 SING N N 23 
A1A7Q C36  C39 SING N N 24 
A1A7Q C36  C35 SING N N 25 
A1A7Q C12  C11 SING Y N 26 
A1A7Q C30  C31 DOUB Y N 27 
A1A7Q O33  C09 DOUB N N 28 
A1A7Q C34  C35 SING Y N 29 
A1A7Q C34  C07 DOUB Y N 30 
A1A7Q C35  N40 DOUB Y N 31 
A1A7Q C11  N10 SING N N 32 
A1A7Q C11  C32 DOUB Y N 33 
A1A7Q C09  N10 SING N N 34 
A1A7Q C09  N08 SING N N 35 
A1A7Q C31  C32 SING Y N 36 
A1A7Q C07  N08 SING N N 37 
A1A7Q C07  N06 SING Y N 38 
A1A7Q N40  N06 SING Y N 39 
A1A7Q N06  C05 SING N N 40 
A1A7Q C05  C41 DOUB Y N 41 
A1A7Q C05  C04 SING Y N 42 
A1A7Q C41  C42 SING Y N 43 
A1A7Q C04  C03 DOUB Y N 44 
A1A7Q C42  C02 DOUB Y N 45 
A1A7Q C03  C02 SING Y N 46 
A1A7Q C02  C01 SING N N 47 
A1A7Q C15  H1  SING N N 48 
A1A7Q C21  H2  SING N N 49 
A1A7Q C21  H3  SING N N 50 
A1A7Q C22  H4  SING N N 51 
A1A7Q C22  H5  SING N N 52 
A1A7Q C24  H6  SING N N 53 
A1A7Q C24  H7  SING N N 54 
A1A7Q C01  H8  SING N N 55 
A1A7Q C01  H9  SING N N 56 
A1A7Q C01  H10 SING N N 57 
A1A7Q C03  H11 SING N N 58 
A1A7Q C04  H12 SING N N 59 
A1A7Q C12  H13 SING N N 60 
A1A7Q C25  H14 SING N N 61 
A1A7Q C25  H15 SING N N 62 
A1A7Q C30  H16 SING N N 63 
A1A7Q C31  H17 SING N N 64 
A1A7Q C32  H18 SING N N 65 
A1A7Q C34  H19 SING N N 66 
A1A7Q C37  H20 SING N N 67 
A1A7Q C37  H21 SING N N 68 
A1A7Q C37  H22 SING N N 69 
A1A7Q C38  H23 SING N N 70 
A1A7Q C38  H24 SING N N 71 
A1A7Q C38  H25 SING N N 72 
A1A7Q C39  H26 SING N N 73 
A1A7Q C39  H27 SING N N 74 
A1A7Q C39  H28 SING N N 75 
A1A7Q C41  H29 SING N N 76 
A1A7Q C42  H30 SING N N 77 
A1A7Q N08  H31 SING N N 78 
A1A7Q N10  H32 SING N N 79 
A1A7Q N16  H33 SING N N 80 
# 
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 
A1A7Q SMILES           ACDLabs              14.52 "CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c2c[NH]c3nc(Cl)nc(N4CCOCC4)c23)n(n1)c1ccc(C)cc1"                                                                                                                                      
A1A7Q InChI            InChI                1.06  "InChI=1S/C31H33ClN8O2/c1-19-8-10-22(11-9-19)40-25(17-24(38-40)31(2,3)4)35-30(41)34-21-7-5-6-20(16-21)23-18-33-27-26(23)28(37-29(32)36-27)39-12-14-42-15-13-39/h5-11,16-18H,12-15H2,1-4H3,(H,33,36,37)(H2,34,35,41)" 
A1A7Q InChIKey         InChI                1.06  VXQHOMXMEGBOPZ-UHFFFAOYSA-N                                                                                                                                                                                          
A1A7Q SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C"                                                                                                                                        
A1A7Q SMILES           CACTVS               3.385 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C"                                                                                                                                        
A1A7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)c4c[nH]c5c4c(nc(n5)Cl)N6CCOCC6"                                                                                                                                      
A1A7Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)c4c[nH]c5c4c(nc(n5)Cl)N6CCOCC6"                                                                                                                                      
# 
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 
A1A7Q "SYSTEMATIC NAME" ACDLabs              14.52 "N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea" 
A1A7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-(2-chloranyl-4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]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 
A1A7Q "Create component" 2024-09-17 RCSB 
A1A7Q "Initial release"  2025-06-18 RCSB 
# 
