data_A1IJ7
# 
_chem_comp.id                                    A1IJ7 
_chem_comp.name                                  "1-[(3S)-1-[2-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H44 N10 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        676.832 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJ7 
_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        9GBJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IJ7 C4   C1  C 0 1 N N N N N N 26.448 1.296  4.006  -3.741 3.269  1.163  C4   A1IJ7 1  
A1IJ7 C5   C2  C 0 1 N N N N N N 26.829 0.388  0.907  -2.449 5.065  -2.020 C5   A1IJ7 2  
A1IJ7 C6   C3  C 0 1 N N N N N N 27.146 -0.553 -0.215 -2.637 6.595  -2.204 C6   A1IJ7 3  
A1IJ7 C7   C4  C 0 1 N N N N N N 26.585 -1.835 0.288  -2.731 7.110  -0.752 C7   A1IJ7 4  
A1IJ7 C10  C5  C 0 1 Y N N N N N 25.558 -2.418 6.111  0.595  2.657  0.823  C10  A1IJ7 5  
A1IJ7 N12  N1  N 0 1 Y N N N N N 23.277 -2.319 6.796  0.768  0.332  0.544  N12  A1IJ7 6  
A1IJ7 C13  C6  C 0 1 Y N N N N N 23.091 -1.421 5.820  -0.502 0.293  0.169  C13  A1IJ7 7  
A1IJ7 C15  C7  C 0 1 Y N N N N N 25.245 -1.477 5.152  -0.735 2.575  0.424  C15  A1IJ7 8  
A1IJ7 C21  C8  C 0 1 N N S N N N 18.252 -0.468 6.229  -3.707 -3.253 -1.266 C21  A1IJ7 9  
A1IJ7 C22  C9  C 0 1 Y N N N N N 17.385 -0.926 5.043  -4.832 -3.055 -0.262 C22  A1IJ7 10 
A1IJ7 C24  C10 C 0 1 N N N N N N 16.004 1.212  5.001  -5.539 -5.478 -0.324 C24  A1IJ7 11 
A1IJ7 C26  C11 C 0 1 N N N N N N 17.961 1.021  6.558  -3.395 -4.748 -1.367 C26  A1IJ7 12 
A1IJ7 C28  C12 C 0 1 Y N N N N N 16.487 -2.379 3.407  -6.207 -1.854 1.227  C28  A1IJ7 13 
A1IJ7 O1   O1  O 0 1 N N N N N N 26.283 -1.057 4.376  -1.501 3.691  0.359  O1   A1IJ7 14 
A1IJ7 C2   C13 C 0 1 N N S N N N 26.116 -0.027 3.356  -2.857 3.523  -0.060 C2   A1IJ7 15 
A1IJ7 C3   C14 C 0 1 N N S N N N 27.061 -0.405 2.202  -3.330 4.788  -0.777 C3   A1IJ7 16 
A1IJ7 N8   N2  N 0 1 N N N N N N 26.925 -1.855 1.750  -3.143 5.971  0.090  N8   A1IJ7 17 
A1IJ7 C9   C15 C 0 1 N N N N N N 28.083 -2.739 2.080  -4.374 6.282  0.829  C9   A1IJ7 18 
A1IJ7 C11  C16 C 0 1 Y N N N N N 24.513 -2.818 6.948  1.345  1.484  0.875  C11  A1IJ7 19 
A1IJ7 N14  N3  N 0 1 Y N N N N N 24.032 -0.969 4.979  -1.244 1.389  0.108  N14  A1IJ7 20 
A1IJ7 C16  C17 C 0 1 Y N N N N N 21.737 -0.883 5.602  -1.110 -1.013 -0.193 C16  A1IJ7 21 
A1IJ7 N17  N4  N 0 1 Y N N N N N 20.637 -1.252 6.352  -2.384 -1.221 -0.594 N17  A1IJ7 22 
A1IJ7 C18  C18 C 0 1 Y N N N N N 19.707 -0.552 5.811  -2.480 -2.510 -0.804 C18  A1IJ7 23 
A1IJ7 O19  O2  O 0 1 Y N N N N N 20.095 0.218  4.795  -1.285 -3.044 -0.530 O19  A1IJ7 24 
A1IJ7 N20  N5  N 0 1 Y N N N N N 21.485 -0.014 4.660  -0.511 -2.175 -0.188 N20  A1IJ7 25 
A1IJ7 C23  C19 C 0 1 Y N N N N N 16.369 -0.170 4.547  -5.636 -4.041 0.150  C23  A1IJ7 26 
A1IJ7 C25  C20 C 0 1 N N N N N N 16.501 1.434  6.420  -4.697 -5.519 -1.602 C25  A1IJ7 27 
A1IJ7 S27  S1  S 0 1 Y N N N N N 15.481 -0.971 3.291  -6.814 -3.443 1.308  S27  A1IJ7 28 
A1IJ7 C29  C21 C 0 1 Y N N N N N 17.467 -2.210 4.383  -5.155 -1.782 0.357  C29  A1IJ7 29 
A1IJ7 C30  C22 C 0 1 N N N N N N 18.436 -3.226 4.653  -4.442 -0.571 0.084  C30  A1IJ7 30 
A1IJ7 N31  N6  N 0 1 N N N N N N 16.233 -3.465 2.660  -6.711 -0.783 1.944  N31  A1IJ7 31 
A1IJ7 C32  C23 C 0 1 N N N N N N 18.004 -1.338 7.478  -4.143 -2.726 -2.635 C32  A1IJ7 32 
A1IJ7 N33  N7  N 0 1 N N N N N N 19.232 -4.035 4.827  -3.876 0.391  -0.132 N33  A1IJ7 33 
A1IJ7 N34  N8  N 0 1 N N N N N N 24.709 -3.719 7.975  2.674  1.517  1.266  N34  A1IJ7 34 
A1IJ7 C35  C24 C 0 1 N N S N N N 25.740 -5.379 9.368  4.806  0.468  1.129  C35  A1IJ7 35 
A1IJ7 C36  C25 C 0 1 N N N N N N 24.215 -5.430 9.474  4.872  1.746  0.260  C36  A1IJ7 36 
A1IJ7 C37  C26 C 0 1 N N N N N N 23.675 -4.132 8.915  3.471  2.376  0.364  C37  A1IJ7 37 
A1IJ7 C38  C27 C 0 1 N N N N N N 26.010 -4.325 8.284  3.287  0.166  1.184  C38  A1IJ7 38 
A1IJ7 N39  N9  N 0 1 N N N N N N 26.367 -5.134 10.664 5.530  -0.632 0.488  N39  A1IJ7 39 
A1IJ7 C40  C28 C 0 1 N N N N N N 27.715 -5.057 10.831 6.856  -0.772 0.688  C40  A1IJ7 40 
A1IJ7 N41  N10 N 0 1 N N N N N N 28.125 -4.794 12.115 7.523  -1.785 0.098  N41  A1IJ7 41 
A1IJ7 C42  C29 C 0 1 N N N N N N 29.501 -5.143 12.598 8.979  -1.874 0.225  C42  A1IJ7 42 
A1IJ7 C43  C30 C 0 1 N N N N N N 29.880 -4.685 13.971 9.769  -0.744 -0.440 C43  A1IJ7 43 
A1IJ7 O44  O3  O 0 1 N N N N N N 31.043 -5.363 14.423 9.405  -0.656 -1.819 O44  A1IJ7 44 
A1IJ7 C45  C31 C 0 1 N N N N N N 31.802 -4.610 15.384 10.090 0.374  -2.535 C45  A1IJ7 45 
A1IJ7 C46  C32 C 0 1 N N N N N N 30.052 -6.458 12.128 9.542  -2.462 1.520  C46  A1IJ7 46 
A1IJ7 C47  C33 C 0 1 N N N N N N 30.594 -5.174 11.571 9.604  -3.270 0.221  C47  A1IJ7 47 
A1IJ7 O48  O4  O 0 1 N N N N N N 28.496 -5.195 9.892  7.450  0.014  1.399  O48  A1IJ7 48 
A1IJ7 H4C  H1  H 0 1 N N N N N N 26.335 2.105  3.270  -4.775 3.140  0.844  H4C  A1IJ7 49 
A1IJ7 H4A  H2  H 0 1 N N N N N N 25.765 1.471  4.851  -3.404 2.367  1.674  H4A  A1IJ7 50 
A1IJ7 H4B  H3  H 0 1 N N N N N N 27.485 1.275  4.371  -3.673 4.118  1.843  H4B  A1IJ7 51 
A1IJ7 H5A  H4  H 0 1 N N N N N N 25.782 0.719  0.844  -2.817 4.520  -2.889 H5A  A1IJ7 52 
A1IJ7 H5B  H5  H 0 1 N N N N N N 27.494 1.264  0.871  -1.405 4.822  -1.822 H5B  A1IJ7 53 
A1IJ7 H6A  H6  H 0 1 N N N N N N 26.655 -0.241 -1.149 -1.778 7.030  -2.713 H6A  A1IJ7 54 
A1IJ7 H6B  H7  H 0 1 N N N N N N 28.231 -0.629 -0.379 -3.557 6.807  -2.748 H6B  A1IJ7 55 
A1IJ7 H7A  H8  H 0 1 N N N N N N 25.495 -1.864 0.143  -1.759 7.479  -0.426 H7A  A1IJ7 56 
A1IJ7 H7B  H9  H 0 1 N N N N N N 27.047 -2.689 -0.229 -3.473 7.906  -0.688 H7B  A1IJ7 57 
A1IJ7 H10  H10 H 0 1 N N N N N N 26.554 -2.823 6.209  1.037  3.608  1.082  H10  A1IJ7 58 
A1IJ7 H24A H11 H 0 0 N N N N N N 16.468 1.951  4.331  -5.063 -6.085 0.447  H24A A1IJ7 59 
A1IJ7 H24B H12 H 0 0 N N N N N N 14.911 1.329  4.974  -6.536 -5.867 -0.530 H24B A1IJ7 60 
A1IJ7 H26A H13 H 0 0 N N N N N N 18.273 1.209  7.596  -2.713 -4.922 -2.200 H26A A1IJ7 61 
A1IJ7 H26B H14 H 0 0 N N N N N N 18.559 1.645  5.877  -2.931 -5.086 -0.441 H26B A1IJ7 62 
A1IJ7 H2   H15 H 0 1 N N N N N N 25.079 -0.012 2.989  -2.925 2.673  -0.740 H2   A1IJ7 63 
A1IJ7 H3   H16 H 0 1 N N N N N N 28.097 -0.237 2.532  -4.377 4.691  -1.068 H3   A1IJ7 64 
A1IJ7 H9C  H18 H 0 1 N N N N N N 27.885 -3.757 1.713  -5.176 6.502  0.125  H9C  A1IJ7 65 
A1IJ7 H9A  H19 H 0 1 N N N N N N 28.992 -2.347 1.600  -4.654 5.427  1.444  H9A  A1IJ7 66 
A1IJ7 H9B  H20 H 0 1 N N N N N N 28.226 -2.764 3.170  -4.205 7.149  1.469  H9B  A1IJ7 67 
A1IJ7 H25A H21 H 0 0 N N N N N N 16.403 2.500  6.673  -4.467 -6.555 -1.854 H25A A1IJ7 68 
A1IJ7 H25B H22 H 0 0 N N N N N N 15.891 0.836  7.113  -5.252 -5.058 -2.418 H25B A1IJ7 69 
A1IJ7 H31A H23 H 0 0 N N N N N N 15.429 -3.297 2.090  -6.312 0.096  1.846  H31A A1IJ7 70 
A1IJ7 H31B H24 H 0 0 N N N N N N 17.021 -3.659 2.076  -7.462 -0.910 2.544  H31B A1IJ7 71 
A1IJ7 H32C H25 H 0 0 N N N N N N 16.946 -1.268 7.770  -4.377 -1.665 -2.558 H32C A1IJ7 72 
A1IJ7 H32A H26 H 0 0 N N N N N N 18.253 -2.385 7.251  -3.336 -2.869 -3.353 H32A A1IJ7 73 
A1IJ7 H32B H27 H 0 0 N N N N N N 18.637 -0.982 8.304  -5.027 -3.270 -2.968 H32B A1IJ7 74 
A1IJ7 H35  H28 H 0 1 N N N N N N 26.085 -6.351 8.986  5.198  0.660  2.127  H35  A1IJ7 75 
A1IJ7 H36A H29 H 0 0 N N N N N N 23.827 -6.279 8.893  5.625  2.430  0.651  H36A A1IJ7 76 
A1IJ7 H36B H30 H 0 0 N N N N N N 23.915 -5.539 10.527 5.095  1.488  -0.775 H36B A1IJ7 77 
A1IJ7 H37A H31 H 0 0 N N N N N N 23.544 -3.384 9.711  3.006  2.413  -0.621 H37A A1IJ7 78 
A1IJ7 H37B H32 H 0 0 N N N N N N 22.716 -4.293 8.401  3.546  3.381  0.780  H37B A1IJ7 79 
A1IJ7 H38A H33 H 0 0 N N N N N N 26.433 -4.800 7.386  3.044  -0.421 2.070  H38A A1IJ7 80 
A1IJ7 H38B H34 H 0 0 N N N N N N 26.708 -3.562 8.659  2.964  -0.349 0.279  H38B A1IJ7 81 
A1IJ7 H39  H35 H 0 1 N N N N N N 25.779 -5.018 11.465 5.056  -1.260 -0.079 H39  A1IJ7 82 
A1IJ7 H41  H36 H 0 1 N N N N N N 27.486 -4.356 12.748 7.038  -2.454 -0.409 H41  A1IJ7 83 
A1IJ7 H43A H37 H 0 0 N N N N N N 30.078 -3.603 13.949 9.543  0.199  0.057  H43A A1IJ7 84 
A1IJ7 H43B H38 H 0 0 N N N N N N 29.050 -4.892 14.663 10.837 -0.951 -0.358 H43B A1IJ7 85 
A1IJ7 H45A H39 H 0 0 N N N N N N 32.685 -5.190 15.691 9.758  0.376  -3.574 H45A A1IJ7 86 
A1IJ7 H45B H40 H 0 0 N N N N N N 32.126 -3.661 14.933 9.870  1.340  -2.082 H45B A1IJ7 87 
A1IJ7 H45C H41 H 0 0 N N N N N N 31.176 -4.403 16.264 11.164 0.191  -2.497 H45C A1IJ7 88 
A1IJ7 H46A H42 H 0 0 N N N N N N 30.669 -7.069 12.803 10.475 -2.045 1.899  H46A A1IJ7 89 
A1IJ7 H46B H43 H 0 0 N N N N N N 29.439 -7.117 11.495 8.828  -2.783 2.279  H46B A1IJ7 90 
A1IJ7 H47A H44 H 0 0 N N N N N N 30.378 -4.892 10.530 8.932  -4.123 0.126  H47A A1IJ7 91 
A1IJ7 H47B H45 H 0 0 N N N N N N 31.609 -4.844 11.838 10.579 -3.384 -0.254 H47B A1IJ7 92 
# 
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 
A1IJ7 O1  C2   SING N N 1  
A1IJ7 O1  C15  SING N N 2  
A1IJ7 C2  C3   SING N N 3  
A1IJ7 C2  C4   SING N N 4  
A1IJ7 C3  C5   SING N N 5  
A1IJ7 C3  N8   SING N N 6  
A1IJ7 C5  C6   SING N N 7  
A1IJ7 C6  C7   SING N N 8  
A1IJ7 C7  N8   SING N N 9  
A1IJ7 N8  C9   SING N N 10 
A1IJ7 C10 C11  DOUB Y N 11 
A1IJ7 C10 C15  SING Y N 12 
A1IJ7 C11 N12  SING Y N 13 
A1IJ7 C11 N34  SING N N 14 
A1IJ7 N12 C13  DOUB Y N 15 
A1IJ7 C13 N14  SING Y N 16 
A1IJ7 C13 C16  SING N N 17 
A1IJ7 N14 C15  DOUB Y N 18 
A1IJ7 C16 N17  SING Y N 19 
A1IJ7 C16 N20  DOUB Y N 20 
A1IJ7 N17 C18  DOUB Y N 21 
A1IJ7 C18 O19  SING Y N 22 
A1IJ7 C18 C21  SING N N 23 
A1IJ7 O19 N20  SING Y N 24 
A1IJ7 C21 C22  SING N N 25 
A1IJ7 C21 C26  SING N N 26 
A1IJ7 C21 C32  SING N N 27 
A1IJ7 C22 C23  DOUB Y N 28 
A1IJ7 C22 C29  SING Y N 29 
A1IJ7 C23 C24  SING N N 30 
A1IJ7 C23 S27  SING Y N 31 
A1IJ7 C24 C25  SING N N 32 
A1IJ7 C25 C26  SING N N 33 
A1IJ7 S27 C28  SING Y N 34 
A1IJ7 C28 C29  DOUB Y N 35 
A1IJ7 C28 N31  SING N N 36 
A1IJ7 C29 C30  SING N N 37 
A1IJ7 C30 N33  TRIP N N 38 
A1IJ7 N34 C37  SING N N 39 
A1IJ7 N34 C38  SING N N 40 
A1IJ7 C35 C36  SING N N 41 
A1IJ7 C35 C38  SING N N 42 
A1IJ7 C35 N39  SING N N 43 
A1IJ7 C36 C37  SING N N 44 
A1IJ7 N39 C40  SING N N 45 
A1IJ7 C40 N41  SING N N 46 
A1IJ7 C40 O48  DOUB N N 47 
A1IJ7 N41 C42  SING N N 48 
A1IJ7 C42 C43  SING N N 49 
A1IJ7 C42 C46  SING N N 50 
A1IJ7 C42 C47  SING N N 51 
A1IJ7 C43 O44  SING N N 52 
A1IJ7 O44 C45  SING N N 53 
A1IJ7 C46 C47  SING N N 54 
A1IJ7 C4  H4C  SING N N 55 
A1IJ7 C4  H4A  SING N N 56 
A1IJ7 C4  H4B  SING N N 57 
A1IJ7 C5  H5A  SING N N 58 
A1IJ7 C5  H5B  SING N N 59 
A1IJ7 C6  H6A  SING N N 60 
A1IJ7 C6  H6B  SING N N 61 
A1IJ7 C7  H7A  SING N N 62 
A1IJ7 C7  H7B  SING N N 63 
A1IJ7 C10 H10  SING N N 64 
A1IJ7 C24 H24A SING N N 65 
A1IJ7 C24 H24B SING N N 66 
A1IJ7 C26 H26A SING N N 67 
A1IJ7 C26 H26B SING N N 68 
A1IJ7 C2  H2   SING N N 69 
A1IJ7 C3  H3   SING N N 70 
A1IJ7 C9  H9C  SING N N 71 
A1IJ7 C9  H9A  SING N N 72 
A1IJ7 C9  H9B  SING N N 73 
A1IJ7 C25 H25A SING N N 74 
A1IJ7 C25 H25B SING N N 75 
A1IJ7 N31 H31A SING N N 76 
A1IJ7 N31 H31B SING N N 77 
A1IJ7 C32 H32C SING N N 78 
A1IJ7 C32 H32A SING N N 79 
A1IJ7 C32 H32B SING N N 80 
A1IJ7 C35 H35  SING N N 81 
A1IJ7 C36 H36A SING N N 82 
A1IJ7 C36 H36B SING N N 83 
A1IJ7 C37 H37A SING N N 84 
A1IJ7 C37 H37B SING N N 85 
A1IJ7 C38 H38A SING N N 86 
A1IJ7 C38 H38B SING N N 87 
A1IJ7 N39 H39  SING N N 88 
A1IJ7 N41 H41  SING N N 89 
A1IJ7 C43 H43A SING N N 90 
A1IJ7 C43 H43B SING N N 91 
A1IJ7 C45 H45A SING N N 92 
A1IJ7 C45 H45B SING N N 93 
A1IJ7 C45 H45C SING N N 94 
A1IJ7 C46 H46A SING N N 95 
A1IJ7 C46 H46B SING N N 96 
A1IJ7 C47 H47A SING N N 97 
A1IJ7 C47 H47B SING N N 98 
# 
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 
A1IJ7 InChI            InChI                1.06  "InChI=1S/C33H44N10O4S/c1-19(22-7-6-13-42(22)3)46-25-15-24(43-14-9-20(17-43)36-31(44)40-33(11-12-33)18-45-4)37-28(38-25)29-39-30(47-41-29)32(2)10-5-8-23-26(32)21(16-34)27(35)48-23/h15,19-20,22H,5-14,17-18,35H2,1-4H3,(H2,36,40,44)/t19-,20-,22-,32-/m0/s1" 
A1IJ7 InChIKey         InChI                1.06  CVHDURWUDYTXDR-ZRXVAINVSA-N                                                                                                                                                                                                                                   
A1IJ7 SMILES_CANONICAL CACTVS               3.385 "COCC1(CC1)NC(=O)N[C@H]2CCN(C2)c3cc(O[C@@H](C)[C@@H]4CCCN4C)nc(n3)c5noc(n5)[C@@]6(C)CCCc7sc(N)c(C#N)c67"                                                                                                                                                      
A1IJ7 SMILES           CACTVS               3.385 "COCC1(CC1)NC(=O)N[CH]2CCN(C2)c3cc(O[CH](C)[CH]4CCCN4C)nc(n3)c5noc(n5)[C]6(C)CCCc7sc(N)c(C#N)c67"                                                                                                                                                             
A1IJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@@H]1CCCN1C)Oc2cc(nc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)N6CC[C@@H](C6)NC(=O)NC7(CC7)COC"                                                                                                                                                      
A1IJ7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C1CCCN1C)Oc2cc(nc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)N6CCC(C6)NC(=O)NC7(CC7)COC"                                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IJ7 
_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-[(3~{S})-1-[2-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1~{S})-1-[(2~{S})-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]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 
A1IJ7 "Create component" 2024-08-06 PDBE 
A1IJ7 "Modify PCM"       2025-02-20 PDBE 
A1IJ7 "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IJ7 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               N41 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   CG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
