data_A1AIR
# 
_chem_comp.id                                    A1AIR 
_chem_comp.name                                  "1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H32 F2 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-22 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        642.718 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIR 
_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        9B4U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AIR C1  C1  C 0 1 Y N N N N N -14.791 15.028 -29.500 -1.653 -2.232 -0.705 C1  A1AIR 1  
A1AIR C2  C2  C 0 1 Y N N N N N -14.583 14.902 -28.116 -2.798 -1.436 -0.597 C2  A1AIR 2  
A1AIR C3  C3  C 0 1 Y N N N N N -14.255 16.057 -27.378 -2.628 -0.030 -0.480 C3  A1AIR 3  
A1AIR C4  C4  C 0 1 Y N N N N N -14.323 17.415 -29.295 -0.319 -0.216 -0.574 C4  A1AIR 4  
A1AIR C5  C5  C 0 1 Y N N N N N -14.678 16.307 -30.102 -0.389 -1.608 -0.694 C5  A1AIR 5  
A1AIR C6  C6  C 0 1 Y N N N N N -15.068 12.732 -28.708 -3.821 -3.531 -0.746 C6  A1AIR 6  
A1AIR C7  C7  C 0 1 Y N N N N N -14.751 13.538 -27.686 -4.011 -2.230 -0.625 C7  A1AIR 7  
A1AIR C8  C8  C 0 1 Y N N N N N -14.881 16.348 -31.573 0.847  -2.415 -0.806 C8  A1AIR 8  
A1AIR C9  C9  C 0 1 Y N N N N N -14.189 18.788 -29.796 1.002  0.454  -0.561 C9  A1AIR 9  
A1AIR C10 C10 C 0 1 Y N N N N N -14.001 16.043 -25.917 -3.820 0.841  -0.363 C10 A1AIR 10 
A1AIR C11 C11 C 0 1 Y N N N N N -16.127 16.283 -32.162 1.392  -2.692 -2.061 C11 A1AIR 11 
A1AIR C12 C12 C 0 1 Y N N N N N -16.289 16.292 -33.538 2.546  -3.445 -2.160 C12 A1AIR 12 
A1AIR C13 C13 C 0 1 Y N N N N N -15.150 16.351 -34.312 3.164  -3.927 -1.016 C13 A1AIR 13 
A1AIR C14 C14 C 0 1 Y N N N N N -13.879 16.400 -33.778 2.631  -3.657 0.233  C14 A1AIR 14 
A1AIR C15 C15 C 0 1 Y N N N N N -13.749 16.390 -32.395 1.477  -2.898 0.346  C15 A1AIR 15 
A1AIR C16 C16 C 0 1 N N N N N N -14.138 23.963 -32.598 5.291  4.102  0.193  C16 A1AIR 16 
A1AIR C17 C17 C 0 1 Y N N N N N -14.694 15.417 -23.661 -6.100 1.305  -0.961 C17 A1AIR 17 
A1AIR C18 C18 C 0 1 Y N N N N N -13.510 15.999 -23.189 -6.076 2.453  -0.169 C18 A1AIR 18 
A1AIR C19 C19 C 0 1 Y N N N N N -12.575 16.595 -24.054 -4.901 2.795  0.530  C19 A1AIR 19 
A1AIR C20 C20 C 0 1 Y N N N N N -12.826 16.611 -25.424 -3.770 1.980  0.428  C20 A1AIR 20 
A1AIR C21 C21 C 0 1 Y N N N N N -15.088 19.438 -30.653 1.260  1.791  -0.933 C21 A1AIR 21 
A1AIR C22 C22 C 0 1 Y N N N N N -14.609 20.691 -30.847 2.576  2.012  -0.777 C22 A1AIR 22 
A1AIR C23 C23 C 0 1 Y N N N N N -11.541 17.053 -23.195 -5.198 4.028  1.253  C23 A1AIR 23 
A1AIR C24 C24 C 0 1 N N R N N N -15.133 21.849 -31.650 3.338  3.286  -1.056 C24 A1AIR 24 
A1AIR C25 C25 C 0 1 N N N N N N -13.423 23.179 -30.395 5.366  1.822  -0.712 C25 A1AIR 25 
A1AIR C26 C26 C 0 1 N N N N N N -12.608 21.948 -30.061 4.573  0.714  -0.013 C26 A1AIR 26 
A1AIR C27 C27 C 0 1 N N N N N N -11.398 16.967 -32.488 1.645  -3.169 2.702  C27 A1AIR 27 
A1AIR C28 C28 C 0 1 N N N N N N -10.209 16.942 -31.587 0.913  -2.769 3.984  C28 A1AIR 28 
A1AIR N1  N1  N 0 1 Y N N N N N -14.129 17.259 -27.974 -1.426 0.512  -0.473 N1  A1AIR 29 
A1AIR N2  N2  N 0 1 Y N N N N N -13.468 20.777 -30.139 3.148  0.873  -0.319 N2  A1AIR 30 
A1AIR N3  N3  N 0 1 Y N N N N N -13.186 19.614 -29.474 2.145  -0.093 -0.194 N3  A1AIR 31 
A1AIR N4  N4  N 0 1 Y N N N N N -13.003 16.133 -21.923 -7.003 3.418  0.123  N4  A1AIR 32 
A1AIR N5  N5  N 0 1 Y N N N N N -11.792 16.781 -21.930 -6.431 4.356  0.989  N5  A1AIR 33 
A1AIR N6  N6  N 0 1 N N N N N N -14.241 23.022 -31.611 4.692  3.111  -0.496 N6  A1AIR 34 
A1AIR O1  O1  O 0 1 N N N N N N -12.524 16.439 -31.775 0.954  -2.633 1.571  O1  A1AIR 35 
A1AIR O2  O2  O 0 1 N N N N N N -10.032 18.210 -30.969 -0.378 -3.380 4.006  O2  A1AIR 36 
A1AIR O3  O3  O 0 1 N N N N N N -13.371 24.913 -32.478 4.762  5.190  0.276  O3  A1AIR 37 
A1AIR F1  F1  F 0 1 N N N N N N -15.269 16.357 -35.668 4.289  -4.668 -1.121 F1  A1AIR 38 
A1AIR F2  F2  F 0 1 N N N N N N -17.226 16.226 -31.378 0.791  -2.225 -3.178 F2  A1AIR 39 
A1AIR C29 C29 C 0 1 N N N N N N -10.073 18.213 -29.549 -1.149 -3.070 5.168  C29 A1AIR 40 
A1AIR C30 C30 C 0 1 N N N N N N -14.967 23.843 -33.870 6.620  3.858  0.861  C30 A1AIR 41 
A1AIR C31 C31 C 0 1 Y N N N N N -14.920 15.446 -25.026 -4.994 0.515  -1.056 C31 A1AIR 42 
A1AIR C32 C32 C 0 1 N N N N N N -13.596 15.678 -20.671 -8.375 3.462  -0.389 C32 A1AIR 43 
A1AIR C33 C33 C 0 1 N N N N N N -15.338 25.185 -34.467 7.077  5.135  1.570  C33 A1AIR 44 
A1AIR C34 C34 C 0 1 N N N N N N -16.524 22.202 -31.138 2.643  4.469  -0.379 C34 A1AIR 45 
A1AIR S1  S1  S 0 1 Y N N N N N -15.173 13.548 -30.161 -2.114 -3.921 -0.845 S1  A1AIR 46 
A1AIR H1  H1  H 0 1 N N N N N N -15.237 11.670 -28.604 -4.616 -4.261 -0.782 H1  A1AIR 47 
A1AIR H2  H2  H 0 1 N N N N N N -14.636 13.206 -26.665 -4.995 -1.790 -0.553 H2  A1AIR 48 
A1AIR H3  H3  H 0 1 N N N N N N -17.270 16.254 -33.987 2.968  -3.660 -3.131 H3  A1AIR 49 
A1AIR H4  H4  H 0 1 N N N N N N -13.010 16.445 -34.417 3.117  -4.035 1.120  H4  A1AIR 50 
A1AIR H5  H5  H 0 1 N N N N N N -15.403 14.963 -22.985 -6.999 1.041  -1.497 H5  A1AIR 51 
A1AIR H6  H6  H 0 1 N N N N N N -12.115 17.061 -26.101 -2.866 2.235  0.959  H6  A1AIR 52 
A1AIR H7  H7  H 0 1 N N N N N N -15.989 19.021 -31.077 0.530  2.507  -1.280 H7  A1AIR 53 
A1AIR H8  H8  H 0 1 N N N N N N -10.653 17.564 -23.538 -4.518 4.570  1.893  H8  A1AIR 54 
A1AIR H9  H9  H 0 1 N N N N N N -15.232 21.522 -32.696 3.400  3.455  -2.131 H9  A1AIR 55 
A1AIR H10 H10 H 0 1 N N N N N N -12.735 24.024 -30.543 6.374  1.865  -0.299 H10 A1AIR 56 
A1AIR H11 H11 H 0 1 N N N N N N -14.092 23.395 -29.549 5.420  1.613  -1.781 H11 A1AIR 57 
A1AIR H12 H12 H 0 1 N N N N N N -11.781 21.847 -30.779 4.915  -0.258 -0.367 H12 A1AIR 58 
A1AIR H13 H13 H 0 1 N N N N N N -12.201 22.040 -29.043 4.724  0.782  1.065  H13 A1AIR 59 
A1AIR H14 H14 H 0 1 N N N N N N -11.201 16.351 -33.378 2.662  -2.775 2.726  H14 A1AIR 60 
A1AIR H15 H15 H 0 1 N N N N N N -11.607 18.002 -32.797 1.678  -4.255 2.626  H15 A1AIR 61 
A1AIR H16 H16 H 0 1 N N N N N N -10.358 16.177 -30.810 1.487  -3.101 4.849  H16 A1AIR 62 
A1AIR H17 H17 H 0 1 N N N N N N -9.313  16.697 -32.176 0.802  -1.685 4.016  H17 A1AIR 63 
A1AIR H18 H18 H 0 1 N N N N N N -9.926  19.239 -29.180 -2.115 -3.572 5.109  H18 A1AIR 64 
A1AIR H19 H19 H 0 1 N N N N N N -11.050 17.838 -29.210 -0.618 -3.408 6.058  H19 A1AIR 65 
A1AIR H20 H20 H 0 1 N N N N N N -9.275  17.565 -29.158 -1.303 -1.992 5.225  H20 A1AIR 66 
A1AIR H21 H21 H 0 1 N N N N N N -15.892 23.297 -33.634 6.518  3.054  1.590  H21 A1AIR 67 
A1AIR H22 H22 H 0 1 N N N N N N -14.387 23.277 -34.614 7.358  3.576  0.109  H22 A1AIR 68 
A1AIR H23 H23 H 0 1 N N N N N N -15.822 15.001 -25.420 -5.023 -0.371 -1.673 H23 A1AIR 69 
A1AIR H24 H24 H 0 1 N N N N N N -12.932 15.940 -19.834 -9.034 2.923  0.290  H24 A1AIR 70 
A1AIR H25 H25 H 0 1 N N N N N N -14.573 16.164 -20.530 -8.701 4.500  -0.466 H25 A1AIR 71 
A1AIR H26 H26 H 0 1 N N N N N N -13.730 14.587 -20.704 -8.409 2.997  -1.375 H26 A1AIR 72 
A1AIR H27 H27 H 0 1 N N N N N N -15.933 25.029 -35.379 6.339  5.417  2.321  H27 A1AIR 73 
A1AIR H28 H28 H 0 1 N N N N N N -15.928 25.760 -33.738 8.038  4.958  2.053  H28 A1AIR 74 
A1AIR H29 H29 H 0 1 N N N N N N -14.422 25.741 -34.717 7.179  5.939  0.840  H29 A1AIR 75 
A1AIR H30 H30 H 0 1 N N N N N N -17.167 21.311 -31.178 3.112  5.399  -0.701 H30 A1AIR 76 
A1AIR H31 H31 H 0 1 N N N N N N -16.453 22.556 -30.099 1.589  4.478  -0.657 H31 A1AIR 77 
A1AIR H32 H32 H 0 1 N N N N N N -16.956 22.994 -31.767 2.732  4.373  0.703  H32 A1AIR 78 
# 
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 
A1AIR F1  C13 SING N N 1  
A1AIR C33 C30 SING N N 2  
A1AIR C13 C14 DOUB Y N 3  
A1AIR C13 C12 SING Y N 4  
A1AIR C30 C16 SING N N 5  
A1AIR C14 C15 SING Y N 6  
A1AIR C12 C11 DOUB Y N 7  
A1AIR C16 O3  DOUB N N 8  
A1AIR C16 N6  SING N N 9  
A1AIR C27 O1  SING N N 10 
A1AIR C27 C28 SING N N 11 
A1AIR C15 O1  SING N N 12 
A1AIR C15 C8  DOUB Y N 13 
A1AIR C11 C8  SING Y N 14 
A1AIR C11 F2  SING N N 15 
A1AIR C24 N6  SING N N 16 
A1AIR C24 C34 SING N N 17 
A1AIR C24 C22 SING N N 18 
A1AIR N6  C25 SING N N 19 
A1AIR C28 O2  SING N N 20 
A1AIR C8  C5  SING N N 21 
A1AIR O2  C29 SING N N 22 
A1AIR C22 C21 DOUB Y N 23 
A1AIR C22 N2  SING Y N 24 
A1AIR C21 C9  SING Y N 25 
A1AIR C25 C26 SING N N 26 
A1AIR S1  C1  SING Y N 27 
A1AIR S1  C6  SING Y N 28 
A1AIR N2  C26 SING N N 29 
A1AIR N2  N3  SING Y N 30 
A1AIR C5  C1  DOUB Y N 31 
A1AIR C5  C4  SING Y N 32 
A1AIR C9  N3  DOUB Y N 33 
A1AIR C9  C4  SING N N 34 
A1AIR C1  C2  SING Y N 35 
A1AIR C4  N1  DOUB Y N 36 
A1AIR C6  C7  DOUB Y N 37 
A1AIR C2  C7  SING Y N 38 
A1AIR C2  C3  DOUB Y N 39 
A1AIR N1  C3  SING Y N 40 
A1AIR C3  C10 SING N N 41 
A1AIR C10 C20 DOUB Y N 42 
A1AIR C10 C31 SING Y N 43 
A1AIR C20 C19 SING Y N 44 
A1AIR C31 C17 DOUB Y N 45 
A1AIR C19 C23 SING Y N 46 
A1AIR C19 C18 DOUB Y N 47 
A1AIR C17 C18 SING Y N 48 
A1AIR C23 N5  DOUB Y N 49 
A1AIR C18 N4  SING Y N 50 
A1AIR N5  N4  SING Y N 51 
A1AIR N4  C32 SING N N 52 
A1AIR C6  H1  SING N N 53 
A1AIR C7  H2  SING N N 54 
A1AIR C12 H3  SING N N 55 
A1AIR C14 H4  SING N N 56 
A1AIR C17 H5  SING N N 57 
A1AIR C20 H6  SING N N 58 
A1AIR C21 H7  SING N N 59 
A1AIR C23 H8  SING N N 60 
A1AIR C24 H9  SING N N 61 
A1AIR C25 H10 SING N N 62 
A1AIR C25 H11 SING N N 63 
A1AIR C26 H12 SING N N 64 
A1AIR C26 H13 SING N N 65 
A1AIR C27 H14 SING N N 66 
A1AIR C27 H15 SING N N 67 
A1AIR C28 H16 SING N N 68 
A1AIR C28 H17 SING N N 69 
A1AIR C29 H18 SING N N 70 
A1AIR C29 H19 SING N N 71 
A1AIR C29 H20 SING N N 72 
A1AIR C30 H21 SING N N 73 
A1AIR C30 H22 SING N N 74 
A1AIR C31 H23 SING N N 75 
A1AIR C32 H24 SING N N 76 
A1AIR C32 H25 SING N N 77 
A1AIR C32 H26 SING N N 78 
A1AIR C33 H27 SING N N 79 
A1AIR C33 H28 SING N N 80 
A1AIR C33 H29 SING N N 81 
A1AIR C34 H30 SING N N 82 
A1AIR C34 H31 SING N N 83 
A1AIR C34 H32 SING N N 84 
# 
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 
A1AIR SMILES           ACDLabs              12.01 "CCC(=O)N1CCn2nc(cc2C1C)c1nc(c2ccsc2c1c1c(F)cc(F)cc1OCCOC)c1ccc2n(C)ncc2c1"                                                                                                                                           
A1AIR InChI            InChI                1.06  "InChI=1S/C34H32F2N6O3S/c1-5-29(43)41-9-10-42-27(19(41)2)17-25(39-42)33-31(30-24(36)15-22(35)16-28(30)45-12-11-44-4)34-23(8-13-46-34)32(38-33)20-6-7-26-21(14-20)18-37-40(26)3/h6-8,13-19H,5,9-12H2,1-4H3/t19-/m1/s1" 
A1AIR InChIKey         InChI                1.06  HJERNIUFXRDZFD-LJQANCHMSA-N                                                                                                                                                                                           
A1AIR SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCn2nc(cc2[C@H]1C)c3nc(c4ccc5n(C)ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC"                                                                                                                                       
A1AIR SMILES           CACTVS               3.385 "CCC(=O)N1CCn2nc(cc2[CH]1C)c3nc(c4ccc5n(C)ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC"                                                                                                                                        
A1AIR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6c(c5)cnn6C)c7c(cc(cc7F)F)OCCOC)[C@H]1C"                                                                                                                                 
A1AIR SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6c(c5)cnn6C)c7c(cc(cc7F)F)OCCOC)C1C"                                                                                                                                     
# 
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 
A1AIR "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one" 
A1AIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(4~{R})-2-[7-[2,4-bis(fluoranyl)-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AIR "Create component" 2024-03-22 RCSB 
A1AIR "Modify PCM"       2024-09-27 PDBE 
A1AIR "Initial release"  2025-06-25 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AIR 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C33 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
