data_A1H74
# 
_chem_comp.id                                    A1H74 
_chem_comp.name                                  "1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H33 N9 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        587.674 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H74 
_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        9EZ3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H74 C4  C1  C 0 1 Y N N N N N -26.131 14.100 3.874  2.968  2.780  -0.496 C4  A1H74 1  
A1H74 C3  C2  C 0 1 N N N N N N -24.187 15.391 3.007  2.138  4.932  0.412  C3  A1H74 2  
A1H74 N2  N1  N 0 1 Y N N N N N -23.049 17.143 12.780 -4.879 1.478  3.104  N2  A1H74 3  
A1H74 C1  C3  C 0 1 N N N N N N -24.920 14.061 2.965  2.651  4.213  -0.837 C1  A1H74 4  
A1H74 O1  O1  O 0 1 N N N N N N -27.751 22.279 11.530 -5.572 -2.021 -3.435 O1  A1H74 5  
A1H74 O   O2  O 0 1 N N N N N N -26.495 16.349 7.343  0.093  0.168  0.017  O   A1H74 6  
A1H74 C7  C4  C 0 1 N N N N N N -27.515 15.725 7.649  0.812  -0.782 0.259  C7  A1H74 7  
A1H74 N   N2  N 0 1 N N N N N N -28.101 14.793 6.767  2.151  -0.629 0.265  N   A1H74 8  
A1H74 C6  C5  C 0 1 Y N N N N N -27.491 14.549 5.540  2.712  0.619  -0.006 C6  A1H74 9  
A1H74 C5  C6  C 0 1 Y N N N N N -26.171 14.533 5.199  2.031  1.763  -0.291 C5  A1H74 10 
A1H74 N6  N3  N 0 1 Y N N N N N -28.193 14.170 4.438  4.040  0.914  -0.043 N6  A1H74 11 
A1H74 C24 C7  C 0 1 Y N N N N N -29.600 14.200 4.182  5.092  0.017  0.183  C24 A1H74 12 
A1H74 C32 C8  C 0 1 Y N N N N N -30.178 13.226 3.369  6.268  0.153  -0.521 C32 A1H74 13 
A1H74 C31 C9  C 0 1 Y N N N N N -31.573 13.219 3.128  7.319  -0.748 -0.290 C31 A1H74 14 
A1H74 C30 C10 C 0 1 Y N N N N N -32.212 12.294 2.272  8.538  -0.645 -0.987 C30 A1H74 15 
A1H74 C29 C11 C 0 1 Y N N N N N -33.561 12.361 2.089  9.517  -1.556 -0.712 C29 A1H74 16 
A1H74 C28 C12 C 0 1 Y N N N N N -34.276 13.349 2.755  9.293  -2.552 0.236  C28 A1H74 17 
A1H74 N7  N4  N 0 1 Y N N N N N -33.734 14.254 3.555  8.157  -2.646 0.883  N7  A1H74 18 
A1H74 C27 C13 C 0 1 Y N N N N N -32.375 14.206 3.744  7.157  -1.786 0.662  C27 A1H74 19 
A1H74 C26 C14 C 0 1 Y N N N N N -31.758 15.191 4.552  5.942  -1.894 1.362  C26 A1H74 20 
A1H74 C25 C15 C 0 1 Y N N N N N -30.405 15.185 4.751  4.941  -1.006 1.126  C25 A1H74 21 
A1H74 N8  N5  N 0 1 Y N N N N N -27.342 13.834 3.398  4.167  2.275  -0.349 N8  A1H74 22 
A1H74 C2  C16 C 0 1 N N N N N N -23.975 12.970 3.434  3.917  4.909  -1.342 C2  A1H74 23 
A1H74 C   C17 C 0 1 N N N N N N -25.334 13.846 1.520  1.578  4.254  -1.926 C   A1H74 24 
A1H74 N1  N6  N 0 1 N N N N N N -28.191 15.895 8.823  0.271  -1.988 0.520  N1  A1H74 25 
A1H74 C8  C18 C 0 1 Y N N N N N -27.904 16.791 9.879  -1.119 -2.124 0.621  C8  A1H74 26 
A1H74 C23 C19 C 0 1 Y N N N N N -26.623 17.065 10.348 -1.882 -1.084 1.127  C23 A1H74 27 
A1H74 C12 C20 C 0 1 Y N N N N N -26.438 17.764 11.539 -3.265 -1.224 1.226  C12 A1H74 28 
A1H74 C11 C21 C 0 1 Y N N N N N -27.547 18.244 12.212 -3.872 -2.410 0.815  C11 A1H74 29 
A1H74 C10 C22 C 0 1 Y N N N N N -28.819 18.014 11.718 -3.104 -3.441 0.313  C10 A1H74 30 
A1H74 C9  C23 C 0 1 Y N N N N N -29.002 17.289 10.558 -1.734 -3.300 0.209  C9  A1H74 31 
A1H74 C13 C24 C 0 1 Y N N N N N -25.082 17.857 12.148 -4.088 -0.115 1.766  C13 A1H74 32 
A1H74 C22 C25 C 0 1 Y N N N N N -24.440 18.899 12.965 -5.246 0.515  1.120  C22 A1H74 33 
A1H74 C15 C26 C 0 1 Y N N N N N -23.206 18.369 13.353 -5.694 1.510  2.005  C15 A1H74 34 
A1H74 C14 C27 C 0 1 Y N N N N N -24.175 16.844 12.073 -3.924 0.509  2.958  C14 A1H74 35 
A1H74 C17 C28 C 0 1 Y N N N N N -24.666 20.240 13.398 -5.925 0.335  -0.092 C17 A1H74 36 
A1H74 N4  N7  N 0 1 Y N N N N N -23.815 20.845 14.241 -6.970 1.117  -0.353 N4  A1H74 37 
A1H74 C16 C29 C 0 1 Y N N N N N -22.695 20.179 14.548 -7.349 2.051  0.500  C16 A1H74 38 
A1H74 N3  N8  N 0 1 Y N N N N N -22.299 18.972 14.138 -6.746 2.249  1.652  N3  A1H74 39 
A1H74 N5  N9  N 0 1 N N N N N N -25.568 21.079 12.769 -5.520 -0.631 -0.996 N5  A1H74 40 
A1H74 C21 C30 C 0 1 N N N N N N -26.683 21.610 13.556 -4.988 -0.017 -2.221 C21 A1H74 41 
A1H74 C20 C31 C 0 1 N N N N N N -27.392 22.698 12.818 -4.497 -1.118 -3.165 C20 A1H74 42 
A1H74 C19 C32 C 0 1 N N N N N N -26.572 22.068 10.768 -6.114 -2.638 -2.265 C19 A1H74 43 
A1H74 C18 C33 C 0 1 N N N N N N -25.765 20.939 11.322 -6.621 -1.553 -1.311 C18 A1H74 44 
A1H74 H1  H1  H 0 1 N N N N N N -23.862 15.599 4.037  1.909  5.969  0.166  H1  A1H74 45 
A1H74 H2  H2  H 0 1 N N N N N N -23.308 15.346 2.347  1.236  4.437  0.772  H2  A1H74 46 
A1H74 H3  H3  H 0 1 N N N N N N -24.860 16.191 2.666  2.903  4.904  1.189  H3  A1H74 47 
A1H74 H4  H4  H 0 1 N N N N N N -22.241 16.559 12.864 -4.964 2.061  3.875  H4  A1H74 48 
A1H74 H5  H5  H 0 1 N N N N N N -28.942 14.315 7.020  2.725  -1.387 0.457  H5  A1H74 49 
A1H74 H6  H6  H 0 1 N N N N N N -25.332 14.800 5.824  0.958  1.867  -0.347 H6  A1H74 50 
A1H74 H7  H7  H 0 1 N N N N N N -29.554 12.468 2.918  6.381  0.947  -1.245 H7  A1H74 51 
A1H74 H8  H8  H 0 1 N N N N N N -31.633 11.536 1.764  8.694  0.133  -1.719 H8  A1H74 52 
A1H74 H9  H9  H 0 1 N N N N N N -34.064 11.660 1.439  10.464 -1.505 -1.229 H9  A1H74 53 
A1H74 H10 H10 H 0 1 N N N N N N -35.346 13.381 2.610  10.076 -3.266 0.444  H10 A1H74 54 
A1H74 H11 H11 H 0 1 N N N N N N -32.363 15.956 5.017  5.806  -2.681 2.089  H11 A1H74 55 
A1H74 H12 H12 H 0 1 N N N N N N -29.953 15.955 5.358  4.013  -1.093 1.671  H12 A1H74 56 
A1H74 H13 H13 H 0 1 N N N N N N -23.694 13.153 4.482  4.682  4.880  -0.566 H13 A1H74 57 
A1H74 H14 H14 H 0 1 N N N N N N -24.474 11.993 3.354  4.283  4.397  -2.232 H14 A1H74 58 
A1H74 H15 H15 H 0 1 N N N N N N -23.072 12.973 2.806  3.688  5.946  -1.588 H15 A1H74 59 
A1H74 H16 H16 H 0 1 N N N N N N -25.873 12.891 1.431  1.349  5.291  -2.172 H16 A1H74 60 
A1H74 H17 H17 H 0 1 N N N N N N -25.991 14.669 1.201  1.944  3.741  -2.816 H17 A1H74 61 
A1H74 H18 H18 H 0 1 N N N N N N -24.438 13.823 0.882  0.676  3.758  -1.566 H18 A1H74 62 
A1H74 H19 H19 H 0 1 N N N N N N -28.992 15.311 8.953  0.844  -2.762 0.638  H19 A1H74 63 
A1H74 H20 H20 H 0 1 N N N N N N -25.764 16.733 9.784  -1.407 -0.167 1.444  H20 A1H74 64 
A1H74 H21 H21 H 0 1 N N N N N N -27.419 18.801 13.128 -4.944 -2.522 0.891  H21 A1H74 65 
A1H74 H22 H22 H 0 1 N N N N N N -29.677 18.405 12.245 -3.577 -4.359 -0.004 H22 A1H74 66 
A1H74 H23 H23 H 0 1 N N N N N N -29.999 17.111 10.182 -1.138 -4.109 -0.189 H23 A1H74 67 
A1H74 H24 H24 H 0 1 N N N N N N -24.328 15.925 11.526 -3.155 0.280  3.681  H24 A1H74 68 
A1H74 H25 H25 H 0 1 N N N N N N -22.019 20.688 15.219 -8.202 2.664  0.250  H25 A1H74 69 
A1H74 H26 H26 H 0 1 N N N N N N -27.393 20.797 13.767 -5.773 0.559  -2.710 H26 A1H74 70 
A1H74 H27 H27 H 0 1 N N N N N N -26.295 22.012 14.503 -4.157 0.642  -1.966 H27 A1H74 71 
A1H74 H28 H28 H 0 1 N N N N N N -26.728 23.572 12.740 -3.675 -1.659 -2.697 H28 A1H74 72 
A1H74 H29 H29 H 0 1 N N N N N N -28.301 22.976 13.372 -4.154 -0.670 -4.098 H29 A1H74 73 
A1H74 H30 H30 H 0 1 N N N N N N -25.965 22.985 10.785 -6.941 -3.290 -2.546 H30 A1H74 74 
A1H74 H31 H31 H 0 1 N N N N N N -26.853 21.833 9.731  -5.339 -3.224 -1.770 H31 A1H74 75 
A1H74 H32 H32 H 0 1 N N N N N N -26.290 19.993 11.122 -6.983 -2.015 -0.393 H32 A1H74 76 
A1H74 H33 H33 H 0 1 N N N N N N -24.783 20.925 10.827 -7.433 -1.001 -1.786 H33 A1H74 77 
# 
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 
A1H74 C   C1  SING N N 1  
A1H74 C29 C30 DOUB Y N 2  
A1H74 C29 C28 SING Y N 3  
A1H74 C30 C31 SING Y N 4  
A1H74 C28 N7  DOUB Y N 5  
A1H74 C1  C3  SING N N 6  
A1H74 C1  C2  SING N N 7  
A1H74 C1  C4  SING N N 8  
A1H74 C31 C32 DOUB Y N 9  
A1H74 C31 C27 SING Y N 10 
A1H74 C32 C24 SING Y N 11 
A1H74 N8  C4  DOUB Y N 12 
A1H74 N8  N6  SING Y N 13 
A1H74 N7  C27 SING Y N 14 
A1H74 C27 C26 DOUB Y N 15 
A1H74 C4  C5  SING Y N 16 
A1H74 C24 N6  SING N N 17 
A1H74 C24 C25 DOUB Y N 18 
A1H74 N6  C6  SING Y N 19 
A1H74 C26 C25 SING Y N 20 
A1H74 C5  C6  DOUB Y N 21 
A1H74 C6  N   SING N N 22 
A1H74 N   C7  SING N N 23 
A1H74 O   C7  DOUB N N 24 
A1H74 C7  N1  SING N N 25 
A1H74 N1  C8  SING N N 26 
A1H74 C8  C23 DOUB Y N 27 
A1H74 C8  C9  SING Y N 28 
A1H74 C23 C12 SING Y N 29 
A1H74 C9  C10 DOUB Y N 30 
A1H74 C19 C18 SING N N 31 
A1H74 C19 O1  SING N N 32 
A1H74 C18 N5  SING N N 33 
A1H74 O1  C20 SING N N 34 
A1H74 C12 C13 SING N N 35 
A1H74 C12 C11 DOUB Y N 36 
A1H74 C10 C11 SING Y N 37 
A1H74 C14 C13 DOUB Y N 38 
A1H74 C14 N2  SING Y N 39 
A1H74 C13 C22 SING Y N 40 
A1H74 N5  C17 SING N N 41 
A1H74 N5  C21 SING N N 42 
A1H74 N2  C15 SING Y N 43 
A1H74 C20 C21 SING N N 44 
A1H74 C22 C15 DOUB Y N 45 
A1H74 C22 C17 SING Y N 46 
A1H74 C15 N3  SING Y N 47 
A1H74 C17 N4  DOUB Y N 48 
A1H74 N3  C16 DOUB Y N 49 
A1H74 N4  C16 SING Y N 50 
A1H74 C3  H1  SING N N 51 
A1H74 C3  H2  SING N N 52 
A1H74 C3  H3  SING N N 53 
A1H74 N2  H4  SING N N 54 
A1H74 N   H5  SING N N 55 
A1H74 C5  H6  SING N N 56 
A1H74 C32 H7  SING N N 57 
A1H74 C30 H8  SING N N 58 
A1H74 C29 H9  SING N N 59 
A1H74 C28 H10 SING N N 60 
A1H74 C26 H11 SING N N 61 
A1H74 C25 H12 SING N N 62 
A1H74 C2  H13 SING N N 63 
A1H74 C2  H14 SING N N 64 
A1H74 C2  H15 SING N N 65 
A1H74 C   H16 SING N N 66 
A1H74 C   H17 SING N N 67 
A1H74 C   H18 SING N N 68 
A1H74 N1  H19 SING N N 69 
A1H74 C23 H20 SING N N 70 
A1H74 C11 H21 SING N N 71 
A1H74 C10 H22 SING N N 72 
A1H74 C9  H23 SING N N 73 
A1H74 C14 H24 SING N N 74 
A1H74 C16 H25 SING N N 75 
A1H74 C21 H26 SING N N 76 
A1H74 C21 H27 SING N N 77 
A1H74 C20 H28 SING N N 78 
A1H74 C20 H29 SING N N 79 
A1H74 C19 H30 SING N N 80 
A1H74 C19 H31 SING N N 81 
A1H74 C18 H32 SING N N 82 
A1H74 C18 H33 SING N N 83 
# 
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 
A1H74 InChI            InChI                1.06  "InChI=1S/C33H33N9O2/c1-33(2,3)27-18-28(42(40-27)24-9-10-26-22(17-24)7-5-11-34-26)39-32(43)38-23-8-4-6-21(16-23)25-19-35-30-29(25)31(37-20-36-30)41-12-14-44-15-13-41/h4-11,16-20H,12-15H2,1-3H3,(H,35,36,37)(H2,38,39,43)" 
A1H74 InChIKey         InChI                1.06  VZYRIZGYTGKYQV-UHFFFAOYSA-N                                                                                                                                                                                                 
A1H74 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4ncnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6"                                                                                                                                              
A1H74 SMILES           CACTVS               3.385 "CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4ncnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6"                                                                                                                                              
A1H74 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7"                                                                                                                                            
A1H74 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H74 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(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 
A1H74 "Create component" 2024-04-10 PDBE 
A1H74 "Initial release"  2024-09-11 RCSB 
# 
