data_A1AZD
# 
_chem_comp.id                                    A1AZD 
_chem_comp.name                                  "tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 F N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        581.658 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZD 
_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        9CML 
_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 
A1AZD C2  C1  C 0 1 N N N N N N -21.102 -37.458 -11.262 -1.574 2.161  -2.782 C2  A1AZD 1  
A1AZD C3  C2  C 0 1 N N N N N N -26.439 -41.965 -13.531 -3.484 -4.179 -0.830 C3  A1AZD 2  
A1AZD C4  C3  C 0 1 N N N N N N -26.677 -40.812 -14.482 -4.195 -3.965 0.482  C4  A1AZD 3  
A1AZD C5  C4  C 0 1 N N N N N N -18.680 -35.263 -15.765 -6.040 2.770  1.291  C5  A1AZD 4  
A1AZD C6  C5  C 0 1 N N N N N N -19.555 -34.203 -16.436 -6.608 3.984  2.028  C6  A1AZD 5  
A1AZD C7  C6  C 0 1 Y N N N N N -24.992 -42.396 -13.537 -2.009 -3.928 -0.649 C7  A1AZD 6  
A1AZD C8  C7  C 0 1 Y N N N N N -24.523 -43.315 -14.471 -1.498 -2.657 -0.836 C8  A1AZD 7  
A1AZD C10 C8  C 0 1 Y N N N N N -22.313 -43.153 -13.524 0.700  -3.464 -0.316 C10 A1AZD 8  
A1AZD C16 C9  C 0 1 N N N N N N -21.386 -38.000 -12.660 -2.676 1.528  -1.929 C16 A1AZD 9  
A1AZD C15 C10 C 0 1 Y N N N N N -19.995 -42.632 -13.631 2.530  -1.939 0.075  C15 A1AZD 10 
A1AZD C14 C11 C 0 1 N N N N N N -18.001 -34.686 -14.525 -5.506 1.759  2.308  C14 A1AZD 11 
A1AZD C13 C12 C 0 1 N N N N N N -17.601 -35.739 -16.731 -7.145 2.118  0.456  C13 A1AZD 12 
A1AZD C12 C13 C 0 1 Y N N N N N -24.125 -41.858 -12.603 -1.172 -4.968 -0.289 C12 A1AZD 13 
A1AZD C11 C14 C 0 1 Y N N N N N -22.795 -42.242 -12.595 0.182  -4.741 -0.122 C11 A1AZD 14 
A1AZD C1  C15 C 0 1 N N N N N N -20.304 -36.499 -14.235 -4.350 2.240  -0.309 C1  A1AZD 15 
A1AZD C18 C16 C 0 1 Y N N N N N -17.919 -40.640 -13.920 3.311  0.619  0.516  C18 A1AZD 16 
A1AZD C19 C17 C 0 1 Y N N N N N -17.583 -42.030 -13.519 4.317  -0.356 0.350  C19 A1AZD 17 
A1AZD C20 C18 C 0 1 Y N N N N N -18.605 -43.071 -13.361 3.924  -1.678 0.122  C20 A1AZD 18 
A1AZD C22 C19 C 0 1 Y N N N N N -16.658 -44.295 -12.821 6.240  -1.973 0.075  C22 A1AZD 19 
A1AZD C23 C20 C 0 1 Y N N N N N -18.054 -44.352 -12.962 5.061  -2.562 -0.028 C23 A1AZD 20 
A1AZD C24 C21 C 0 1 Y N N N N N -16.890 -39.573 -14.080 3.677  2.034  0.759  C24 A1AZD 21 
A1AZD C25 C22 C 0 1 Y N N N N N -16.876 -38.526 -13.167 3.062  3.055  0.026  C25 A1AZD 22 
A1AZD C26 C23 C 0 1 Y N N N N N -15.934 -37.506 -13.269 3.410  4.375  0.260  C26 A1AZD 23 
A1AZD C27 C24 C 0 1 Y N N N N N -14.999 -37.549 -14.301 4.361  4.682  1.215  C27 A1AZD 24 
A1AZD C28 C25 C 0 1 Y N N N N N -15.011 -38.599 -15.217 4.971  3.674  1.942  C28 A1AZD 25 
A1AZD C29 C26 C 0 1 Y N N N N N -15.958 -39.616 -15.111 4.631  2.355  1.723  C29 A1AZD 26 
A1AZD C31 C27 C 0 1 N N N N N N -17.588 -37.849 -10.927 1.543  3.846  -1.622 C31 A1AZD 27 
A1AZD C32 C28 C 0 1 N N N N N N -18.890 -37.180 -10.500 0.522  3.313  -2.629 C32 A1AZD 28 
A1AZD C9  C29 C 0 1 Y N N N N N -23.186 -43.697 -14.465 -0.147 -2.422 -0.670 C9  A1AZD 29 
A1AZD F13 F1  F 0 1 N N N N N N -21.986 -41.695 -11.673 1.001  -5.758 0.223  F13 A1AZD 30 
A1AZD N14 N1  N 0 1 N N N N N N -21.007 -43.524 -13.505 2.068  -3.230 -0.148 N14 A1AZD 31 
A1AZD N16 N2  N 0 1 Y N N N N N -20.222 -41.344 -13.995 1.673  -0.950 0.249  N16 A1AZD 32 
A1AZD N17 N3  N 0 1 Y N N N N N -19.221 -40.366 -14.137 2.039  0.261  0.457  N17 A1AZD 33 
A1AZD N34 N4  N 0 1 N N N N N N -20.328 -37.666 -13.594 -3.341 2.567  -1.139 N34 A1AZD 34 
A1AZD N5  N5  N 0 1 N N N N N N -27.705 -40.977 -15.316 -5.530 -4.134 0.560  N5  A1AZD 35 
A1AZD O2  O1  O 0 1 N N N N N N -20.964 -35.536 -13.870 -4.709 1.083  -0.215 O2  A1AZD 36 
A1AZD O3  O2  O 0 1 N N N N N N -19.449 -36.415 -15.409 -4.961 3.195  0.417  O3  A1AZD 37 
A1AZD O30 O3  O 0 1 N N N N N N -17.809 -38.514 -12.166 2.128  2.752  -0.913 O30 A1AZD 38 
A1AZD O33 O4  O 0 1 N N N N N N -19.969 -38.100 -10.680 -0.560 2.695  -1.929 O33 A1AZD 39 
A1AZD O6  O5  O 0 1 N N N N N N -25.974 -39.809 -14.488 -3.566 -3.641 1.467  O6  A1AZD 40 
A1AZD S21 S1  S 0 1 Y N N N N N -16.082 -42.678 -13.181 6.069  -0.252 0.370  S21 A1AZD 41 
A1AZD H1  H1  H 0 1 N N N N N N -20.907 -36.377 -11.329 -1.139 1.405  -3.435 H1  A1AZD 42 
A1AZD H2  H2  H 0 1 N N N N N N -21.981 -37.633 -10.624 -1.999 2.963  -3.387 H2  A1AZD 43 
A1AZD H3  H3  H 0 1 N N N N N N -26.715 -41.652 -12.513 -3.640 -5.205 -1.164 H3  A1AZD 44 
A1AZD H4  H4  H 0 1 N N N N N N -27.067 -42.815 -13.836 -3.881 -3.489 -1.575 H4  A1AZD 45 
A1AZD H5  H5  H 0 1 N N N N N N -20.330 -33.866 -15.731 -6.989 4.704  1.304  H5  A1AZD 46 
A1AZD H6  H6  H 0 1 N N N N N N -18.931 -33.346 -16.732 -7.418 3.665  2.684  H6  A1AZD 47 
A1AZD H7  H7  H 0 1 N N N N N N -20.033 -34.634 -17.328 -5.821 4.449  2.623  H7  A1AZD 48 
A1AZD H8  H8  H 0 1 N N N N N N -25.199 -43.733 -15.202 -2.156 -1.846 -1.112 H8  A1AZD 49 
A1AZD H9  H9  H 0 1 N N N N N N -22.331 -37.569 -13.023 -3.405 1.043  -2.579 H9  A1AZD 50 
A1AZD H10 H10 H 0 1 N N N N N N -21.480 -39.095 -12.605 -2.237 0.788  -1.260 H10 A1AZD 51 
A1AZD H11 H11 H 0 1 N N N N N N -18.766 -34.337 -13.816 -4.719 2.224  2.902  H11 A1AZD 52 
A1AZD H12 H12 H 0 1 N N N N N N -17.387 -35.464 -14.048 -6.316 1.440  2.963  H12 A1AZD 53 
A1AZD H13 H13 H 0 1 N N N N N N -17.360 -33.841 -14.818 -5.101 0.894  1.782  H13 A1AZD 54 
A1AZD H14 H14 H 0 1 N N N N N N -16.978 -36.500 -16.239 -6.741 1.253  -0.069 H14 A1AZD 55 
A1AZD H15 H15 H 0 1 N N N N N N -18.074 -36.174 -17.624 -7.955 1.799  1.112  H15 A1AZD 56 
A1AZD H16 H16 H 0 1 N N N N N N -16.972 -34.886 -17.027 -7.526 2.838  -0.268 H16 A1AZD 57 
A1AZD H17 H17 H 0 1 N N N N N N -24.485 -41.140 -11.881 -1.575 -5.958 -0.139 H17 A1AZD 58 
A1AZD H18 H18 H 0 1 N N N N N N -16.031 -45.126 -12.533 7.186  -2.486 -0.010 H18 A1AZD 59 
A1AZD H19 H19 H 0 1 N N N N N N -18.645 -45.240 -12.794 4.955  -3.622 -0.210 H19 A1AZD 60 
A1AZD H20 H20 H 0 1 N N N N N N -15.928 -36.693 -12.558 2.938  5.166  -0.304 H20 A1AZD 61 
A1AZD H21 H21 H 0 1 N N N N N N -14.262 -36.765 -14.391 4.629  5.712  1.395  H21 A1AZD 62 
A1AZD H22 H22 H 0 1 N N N N N N -14.282 -38.625 -16.014 5.711  3.922  2.689  H22 A1AZD 63 
A1AZD H23 H23 H 0 1 N N N N N N -15.968 -40.429 -15.822 5.109  1.572  2.292  H23 A1AZD 64 
A1AZD H24 H24 H 0 1 N N N N N N -17.278 -38.578 -10.164 2.323  4.395  -2.151 H24 A1AZD 65 
A1AZD H25 H25 H 0 1 N N N N N N -16.802 -37.089 -11.049 1.045  4.512  -0.917 H25 A1AZD 66 
A1AZD H26 H26 H 0 1 N N N N N N -18.825 -36.891 -9.441  0.141  4.138  -3.231 H26 A1AZD 67 
A1AZD H27 H27 H 0 1 N N N N N N -19.063 -36.284 -11.115 1.000  2.580  -3.279 H27 A1AZD 68 
A1AZD H28 H28 H 0 1 N N N N N N -22.825 -44.414 -15.188 0.251  -1.429 -0.818 H28 A1AZD 69 
A1AZD H29 H29 H 0 1 N N N N N N -20.784 -44.492 -13.394 2.695  -3.969 -0.187 H29 A1AZD 70 
A1AZD H30 H30 H 0 1 N N N N N N -19.598 -38.329 -13.761 -3.054 3.491  -1.214 H30 A1AZD 71 
A1AZD H31 H31 H 0 1 N N N N N N -27.928 -40.265 -15.981 -6.033 -4.393 -0.228 H31 A1AZD 72 
A1AZD H32 H32 H 0 1 N N N N N N -28.252 -41.813 -15.276 -5.987 -3.997 1.404  H32 A1AZD 73 
# 
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 
A1AZD C13 C5  SING N N 1  
A1AZD C6  C5  SING N N 2  
A1AZD C5  O3  SING N N 3  
A1AZD C5  C14 SING N N 4  
A1AZD O3  C1  SING N N 5  
A1AZD N5  C4  SING N N 6  
A1AZD C28 C29 DOUB Y N 7  
A1AZD C28 C27 SING Y N 8  
A1AZD C29 C24 SING Y N 9  
A1AZD O6  C4  DOUB N N 10 
A1AZD C4  C3  SING N N 11 
A1AZD C8  C9  DOUB Y N 12 
A1AZD C8  C7  SING Y N 13 
A1AZD C9  C10 SING Y N 14 
A1AZD C27 C26 DOUB Y N 15 
A1AZD C1  O2  DOUB N N 16 
A1AZD C1  N34 SING N N 17 
A1AZD N17 N16 DOUB Y N 18 
A1AZD N17 C18 SING Y N 19 
A1AZD C24 C18 SING N N 20 
A1AZD C24 C25 DOUB Y N 21 
A1AZD N16 C15 SING Y N 22 
A1AZD C18 C19 DOUB Y N 23 
A1AZD C15 N14 SING N N 24 
A1AZD C15 C20 DOUB Y N 25 
A1AZD N34 C16 SING N N 26 
A1AZD C7  C3  SING N N 27 
A1AZD C7  C12 DOUB Y N 28 
A1AZD C10 N14 SING N N 29 
A1AZD C10 C11 DOUB Y N 30 
A1AZD C19 C20 SING Y N 31 
A1AZD C19 S21 SING Y N 32 
A1AZD C20 C23 SING Y N 33 
A1AZD C26 C25 SING Y N 34 
A1AZD S21 C22 SING Y N 35 
A1AZD C25 O30 SING N N 36 
A1AZD C23 C22 DOUB Y N 37 
A1AZD C16 C2  SING N N 38 
A1AZD C12 C11 SING Y N 39 
A1AZD C11 F13 SING N N 40 
A1AZD O30 C31 SING N N 41 
A1AZD C2  O33 SING N N 42 
A1AZD C31 C32 SING N N 43 
A1AZD O33 C32 SING N N 44 
A1AZD C2  H1  SING N N 45 
A1AZD C2  H2  SING N N 46 
A1AZD C3  H3  SING N N 47 
A1AZD C3  H4  SING N N 48 
A1AZD C6  H5  SING N N 49 
A1AZD C6  H6  SING N N 50 
A1AZD C6  H7  SING N N 51 
A1AZD C8  H8  SING N N 52 
A1AZD C16 H9  SING N N 53 
A1AZD C16 H10 SING N N 54 
A1AZD C14 H11 SING N N 55 
A1AZD C14 H12 SING N N 56 
A1AZD C14 H13 SING N N 57 
A1AZD C13 H14 SING N N 58 
A1AZD C13 H15 SING N N 59 
A1AZD C13 H16 SING N N 60 
A1AZD C12 H17 SING N N 61 
A1AZD C22 H18 SING N N 62 
A1AZD C23 H19 SING N N 63 
A1AZD C26 H20 SING N N 64 
A1AZD C27 H21 SING N N 65 
A1AZD C28 H22 SING N N 66 
A1AZD C29 H23 SING N N 67 
A1AZD C31 H24 SING N N 68 
A1AZD C31 H25 SING N N 69 
A1AZD C32 H26 SING N N 70 
A1AZD C32 H27 SING N N 71 
A1AZD C9  H28 SING N N 72 
A1AZD N14 H29 SING N N 73 
A1AZD N34 H30 SING N N 74 
A1AZD N5  H31 SING N N 75 
A1AZD N5  H32 SING N N 76 
# 
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 
A1AZD SMILES           ACDLabs              12.01 "CC(C)(C)OC(=O)NCCOCCOc1ccccc1c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12"                                                                                                                                                 
A1AZD InChI            InChI                1.06  "InChI=1S/C29H32FN5O5S/c1-29(2,3)40-28(37)32-11-12-38-13-14-39-23-7-5-4-6-19(23)25-26-20(10-15-41-26)27(35-34-25)33-22-9-8-18(16-21(22)30)17-24(31)36/h4-10,15-16H,11-14,17H2,1-3H3,(H2,31,36)(H,32,37)(H,33,35)" 
A1AZD InChIKey         InChI                1.06  NFCHONNVHGPRMI-UHFFFAOYSA-N                                                                                                                                                                                       
A1AZD SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24"                                                                                                                                                 
A1AZD SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24"                                                                                                                                                 
A1AZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N"                                                                                                                                               
A1AZD SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N"                                                                                                                                               
# 
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 
A1AZD "SYSTEMATIC NAME" ACDLabs              12.01 "tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate"                      
A1AZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{tert}-butyl ~{N}-[2-[2-[2-[4-[[4-(2-azanyl-2-oxidanylidene-ethyl)-2-fluoranyl-phenyl]amino]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZD "Create component" 2024-07-16 RCSB 
A1AZD "Initial release"  2025-07-23 RCSB 
# 
