data_A1LY1
# 
_chem_comp.id                                    A1LY1 
_chem_comp.name                                  Tasurgratinib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H37 N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         E-7090 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        587.666 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LY1 
_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        8YKI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LY1 C2  C1  C 0 1 N N N N N N -30.340 -38.939 18.979 10.097 -3.658 -1.781 C2  A1LY1 1  
A1LY1 C3  C2  C 0 1 N N N N N N -29.919 -40.233 18.282 10.347 -2.169 -1.532 C3  A1LY1 2  
A1LY1 C5  C3  C 0 1 N N N N N N -27.972 -41.699 18.023 8.753  -1.844 0.261  C5  A1LY1 3  
A1LY1 C6  C4  C 0 1 N N N N N N -26.471 -41.768 17.703 7.372  -1.276 0.597  C6  A1LY1 4  
A1LY1 C7  C5  C 0 1 N N N N N N -26.251 -41.090 16.345 7.386  0.241  0.393  C7  A1LY1 5  
A1LY1 C8  C6  C 0 1 N N N N N N -26.612 -39.606 16.496 7.787  0.551  -1.052 C8  A1LY1 6  
A1LY1 C11 C7  C 0 1 Y N N N N N -24.614 -42.054 14.704 5.837  1.743  1.661  C11 A1LY1 7  
A1LY1 C12 C8  C 0 1 Y N N N N N -23.327 -42.262 14.226 4.583  2.261  1.911  C12 A1LY1 8  
A1LY1 C17 C9  C 0 1 Y N N N N N -18.562 -40.997 13.855 -0.158 2.556  0.867  C17 A1LY1 9  
A1LY1 C18 C10 C 0 1 Y N N N N N -17.905 -42.082 13.220 -1.261 2.046  0.196  C18 A1LY1 10 
A1LY1 C19 C11 C 0 1 Y N N N N N -16.580 -41.963 12.772 -2.502 2.642  0.389  C19 A1LY1 11 
A1LY1 C21 C12 C 0 1 Y N N N N N -16.625 -39.692 13.589 -1.446 4.185  1.881  C21 A1LY1 12 
A1LY1 N22 N1  N 0 1 Y N N N N N -17.880 -39.851 14.000 -0.282 3.595  1.680  N22 A1LY1 13 
A1LY1 C24 C13 C 0 1 Y N N N N N -15.025 -42.875 11.236 -4.077 0.949  0.109  C24 A1LY1 14 
A1LY1 C27 C14 C 0 1 Y N N N N N -12.946 -42.430 9.394  -5.063 -1.555 0.821  C27 A1LY1 15 
A1LY1 C31 C15 C 0 1 N N N N N N -17.256 -42.793 8.561  -6.794 0.426  -2.304 C31 A1LY1 16 
A1LY1 C32 C16 C 0 1 N N N N N N -17.513 -44.245 8.982  -7.290 1.331  -3.433 C32 A1LY1 17 
A1LY1 C34 C17 C 0 1 N N N N N N -18.428 -45.598 10.737 -6.630 2.297  -5.525 C34 A1LY1 18 
A1LY1 C36 C18 C 0 1 Y N N N N N -10.744 -42.757 9.562  -4.461 -2.996 2.448  C36 A1LY1 19 
A1LY1 C37 C19 C 0 1 Y N N N N N -11.229 -43.158 10.740 -3.637 -1.948 2.578  C37 A1LY1 20 
A1LY1 C38 C20 C 0 1 N N N N N N -11.542 -41.823 7.463  -6.285 -3.643 0.999  C38 A1LY1 21 
A1LY1 C40 C21 C 0 1 N N N N N N -10.335 -41.782 5.295  -7.492 -5.749 1.206  C40 A1LY1 22 
A1LY1 O41 O1  O 0 1 N N N N N N -12.186 -40.847 7.105  -7.000 -3.359 0.058  O41 A1LY1 23 
A1LY1 O1  O2  O 0 1 N N N N N N -29.530 -38.710 20.135 9.219  -3.813 -2.897 O1  A1LY1 24 
A1LY1 N4  N2  N 0 1 N N N N N N -28.471 -40.302 18.011 9.090  -1.522 -1.132 N4  A1LY1 25 
A1LY1 C9  C22 C 0 1 N N N N N N -28.117 -39.521 16.802 9.156  -0.070 -1.340 C9  A1LY1 26 
A1LY1 C10 C23 C 0 1 Y N N N N N -24.833 -41.294 15.857 6.013  0.799  0.665  C10 A1LY1 27 
A1LY1 C13 C24 C 0 1 Y N N N N N -22.207 -41.709 14.890 3.491  1.832  1.156  C13 A1LY1 28 
A1LY1 C14 C25 C 0 1 N N N N N N -20.839 -41.960 14.344 2.145  2.383  1.418  C14 A1LY1 29 
A1LY1 O15 O3  O 0 1 N N N N N N -20.639 -43.073 13.894 1.987  3.213  2.293  O15 A1LY1 30 
A1LY1 N16 N3  N 0 1 N N N N N N -19.895 -40.966 14.345 1.092  1.966  0.688  N16 A1LY1 31 
A1LY1 C20 C26 C 0 1 Y N N N N N -15.932 -40.716 12.964 -2.587 3.732  1.254  C20 A1LY1 32 
A1LY1 O23 O4  O 0 1 N N N N N N -16.013 -43.054 12.155 -3.605 2.173  -0.249 O23 A1LY1 33 
A1LY1 C25 C27 C 0 1 Y N N N N N -13.716 -43.173 11.599 -3.508 0.274  1.170  C25 A1LY1 34 
A1LY1 C26 C28 C 0 1 Y N N N N N -12.671 -42.957 10.682 -3.997 -0.982 1.533  C26 A1LY1 35 
A1LY1 C28 C29 C 0 1 Y N N N N N -14.268 -42.135 9.052  -5.634 -0.860 -0.239 C28 A1LY1 36 
A1LY1 C29 C30 C 0 1 Y N N N N N -15.305 -42.353 9.955  -5.141 0.380  -0.595 C29 A1LY1 37 
A1LY1 O30 O5  O 0 1 N N N N N N -16.583 -42.057 9.591  -5.702 1.057  -1.633 O30 A1LY1 38 
A1LY1 O33 O6  O 0 1 N N N N N N -18.122 -44.281 10.275 -6.266 1.467  -4.421 O33 A1LY1 39 
A1LY1 N35 N4  N 0 1 Y N N N N N -11.742 -42.328 8.715  -5.326 -2.785 1.400  N35 A1LY1 40 
A1LY1 N39 N5  N 0 1 N N N N N N -10.599 -42.334 6.633  -6.451 -4.816 1.641  N39 A1LY1 41 
A1LY1 C42 C31 C 0 1 Y N N N N N -22.435 -40.944 16.059 3.675  0.879  0.152  C42 A1LY1 42 
A1LY1 C43 C32 C 0 1 Y N N N N N -23.736 -40.739 16.530 4.933  0.365  -0.084 C43 A1LY1 43 
A1LY1 H1  H1  H 0 1 N N N N N N -30.223 -38.097 18.281 11.044 -4.154 -1.992 H1  A1LY1 44 
A1LY1 H2  H2  H 0 1 N N N N N N -31.394 -39.018 19.284 9.643  -4.103 -0.896 H2  A1LY1 45 
A1LY1 H3  H3  H 0 1 N N N N N N -30.458 -40.306 17.326 11.085 -2.052 -0.739 H3  A1LY1 46 
A1LY1 H4  H4  H 0 1 N N N N N N -30.195 -41.082 18.924 10.719 -1.705 -2.446 H4  A1LY1 47 
A1LY1 H5  H5  H 0 1 N N N N N N -28.524 -42.281 17.271 9.498  -1.406 0.925  H5  A1LY1 48 
A1LY1 H6  H6  H 0 1 N N N N N N -28.144 -42.131 19.020 8.742  -2.926 0.391  H6  A1LY1 49 
A1LY1 H7  H7  H 0 1 N N N N N N -26.146 -42.818 17.654 6.625  -1.724 -0.058 H7  A1LY1 50 
A1LY1 H8  H8  H 0 1 N N N N N N -25.898 -41.243 18.481 7.128  -1.502 1.635  H8  A1LY1 51 
A1LY1 H9  H9  H 0 1 N N N N N N -26.941 -41.541 15.617 8.106  0.694  1.076  H9  A1LY1 52 
A1LY1 H10 H10 H 0 1 N N N N N N -26.036 -39.162 17.321 7.047  0.131  -1.733 H10 A1LY1 53 
A1LY1 H11 H11 H 0 1 N N N N N N -26.388 -39.069 15.562 7.841  1.630  -1.192 H11 A1LY1 54 
A1LY1 H12 H12 H 0 1 N N N N N N -25.455 -42.484 14.180 6.684  2.077  2.241  H12 A1LY1 55 
A1LY1 H13 H13 H 0 1 N N N N N N -23.179 -42.854 13.335 4.448  2.997  2.690  H13 A1LY1 56 
A1LY1 H14 H14 H 0 1 N N N N N N -18.432 -43.014 13.079 -1.156 1.200  -0.466 H14 A1LY1 57 
A1LY1 H15 H15 H 0 1 N N N N N N -16.135 -38.743 13.746 -1.506 5.029  2.552  H15 A1LY1 58 
A1LY1 H16 H16 H 0 1 N N N N N N -16.633 -42.789 7.654  -7.604 0.251  -1.596 H16 A1LY1 59 
A1LY1 H17 H17 H 0 1 N N N N N N -18.219 -42.307 8.346  -6.463 -0.525 -2.720 H17 A1LY1 60 
A1LY1 H18 H18 H 0 1 N N N N N N -18.182 -44.723 8.251  -8.178 0.892  -3.888 H18 A1LY1 61 
A1LY1 H19 H19 H 0 1 N N N N N N -16.557 -44.789 9.015  -7.538 2.313  -3.030 H19 A1LY1 62 
A1LY1 H20 H20 H 0 1 N N N N N N -18.891 -45.539 11.733 -7.504 1.878  -6.023 H20 A1LY1 63 
A1LY1 H21 H21 H 0 1 N N N N N N -19.126 -46.079 10.036 -6.864 3.299  -5.165 H21 A1LY1 64 
A1LY1 H22 H22 H 0 1 N N N N N N -17.503 -46.189 10.797 -5.800 2.349  -6.230 H22 A1LY1 65 
A1LY1 H23 H23 H 0 1 N N N N N N -9.695  -42.768 9.304  -4.448 -3.877 3.073  H23 A1LY1 66 
A1LY1 H24 H24 H 0 1 N N N N N N -10.664 -43.553 11.571 -2.855 -1.835 3.314  H24 A1LY1 67 
A1LY1 H25 H25 H 0 1 N N N N N N -9.532  -42.358 4.812  -7.475 -6.636 1.839  H25 A1LY1 68 
A1LY1 H26 H26 H 0 1 N N N N N N -11.249 -41.845 4.686  -8.467 -5.267 1.282  H26 A1LY1 69 
A1LY1 H27 H27 H 0 1 N N N N N N -10.027 -40.730 5.387  -7.311 -6.039 0.170  H27 A1LY1 70 
A1LY1 H28 H28 H 0 1 N N N N N N -29.802 -37.904 20.558 9.016  -4.734 -3.113 H28 A1LY1 71 
A1LY1 H30 H30 H 0 1 N N N N N N -28.390 -38.468 16.964 9.438  0.136  -2.373 H30 A1LY1 72 
A1LY1 H31 H31 H 0 1 N N N N N N -28.679 -39.917 15.943 9.899  0.360  -0.668 H31 A1LY1 73 
A1LY1 H32 H32 H 0 1 N N N N N N -20.185 -40.098 14.747 1.204  1.255  0.037  H32 A1LY1 74 
A1LY1 H33 H33 H 0 1 N N N N N N -14.916 -40.567 12.629 -3.535 4.219  1.428  H33 A1LY1 75 
A1LY1 H34 H34 H 0 1 N N N N N N -13.502 -43.569 12.581 -2.688 0.716  1.717  H34 A1LY1 76 
A1LY1 H35 H35 H 0 1 N N N N N N -14.488 -41.733 8.074  -6.454 -1.295 -0.791 H35 A1LY1 77 
A1LY1 H36 H36 H 0 1 N N N N N N -10.061 -43.118 6.943  -5.880 -5.043 2.392  H36 A1LY1 78 
A1LY1 H37 H37 H 0 1 N N N N N N -21.598 -40.516 16.591 2.833  0.543  -0.435 H37 A1LY1 79 
A1LY1 H38 H38 H 0 1 N N N N N N -23.897 -40.148 17.420 5.077  -0.372 -0.860 H38 A1LY1 80 
# 
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 
A1LY1 C40 N39 SING N N 1  
A1LY1 N39 C38 SING N N 2  
A1LY1 O41 C38 DOUB N N 3  
A1LY1 C38 N35 SING N N 4  
A1LY1 C31 C32 SING N N 5  
A1LY1 C31 O30 SING N N 6  
A1LY1 N35 C27 SING Y N 7  
A1LY1 N35 C36 SING Y N 8  
A1LY1 C32 O33 SING N N 9  
A1LY1 C28 C27 DOUB Y N 10 
A1LY1 C28 C29 SING Y N 11 
A1LY1 C27 C26 SING Y N 12 
A1LY1 C36 C37 DOUB Y N 13 
A1LY1 O30 C29 SING N N 14 
A1LY1 C29 C24 DOUB Y N 15 
A1LY1 O33 C34 SING N N 16 
A1LY1 C26 C37 SING Y N 17 
A1LY1 C26 C25 DOUB Y N 18 
A1LY1 C24 C25 SING Y N 19 
A1LY1 C24 O23 SING N N 20 
A1LY1 O23 C19 SING N N 21 
A1LY1 C19 C20 DOUB Y N 22 
A1LY1 C19 C18 SING Y N 23 
A1LY1 C20 C21 SING Y N 24 
A1LY1 C18 C17 DOUB Y N 25 
A1LY1 C21 N22 DOUB Y N 26 
A1LY1 C17 N22 SING Y N 27 
A1LY1 C17 N16 SING N N 28 
A1LY1 O15 C14 DOUB N N 29 
A1LY1 C12 C11 DOUB Y N 30 
A1LY1 C12 C13 SING Y N 31 
A1LY1 C14 N16 SING N N 32 
A1LY1 C14 C13 SING N N 33 
A1LY1 C11 C10 SING Y N 34 
A1LY1 C13 C42 DOUB Y N 35 
A1LY1 C10 C7  SING N N 36 
A1LY1 C10 C43 DOUB Y N 37 
A1LY1 C42 C43 SING Y N 38 
A1LY1 C7  C8  SING N N 39 
A1LY1 C7  C6  SING N N 40 
A1LY1 C8  C9  SING N N 41 
A1LY1 C9  N4  SING N N 42 
A1LY1 C6  C5  SING N N 43 
A1LY1 N4  C5  SING N N 44 
A1LY1 N4  C3  SING N N 45 
A1LY1 C3  C2  SING N N 46 
A1LY1 C2  O1  SING N N 47 
A1LY1 C2  H1  SING N N 48 
A1LY1 C2  H2  SING N N 49 
A1LY1 C3  H3  SING N N 50 
A1LY1 C3  H4  SING N N 51 
A1LY1 C5  H5  SING N N 52 
A1LY1 C5  H6  SING N N 53 
A1LY1 C6  H7  SING N N 54 
A1LY1 C6  H8  SING N N 55 
A1LY1 C7  H9  SING N N 56 
A1LY1 C8  H10 SING N N 57 
A1LY1 C8  H11 SING N N 58 
A1LY1 C11 H12 SING N N 59 
A1LY1 C12 H13 SING N N 60 
A1LY1 C18 H14 SING N N 61 
A1LY1 C21 H15 SING N N 62 
A1LY1 C31 H16 SING N N 63 
A1LY1 C31 H17 SING N N 64 
A1LY1 C32 H18 SING N N 65 
A1LY1 C32 H19 SING N N 66 
A1LY1 C34 H20 SING N N 67 
A1LY1 C34 H21 SING N N 68 
A1LY1 C34 H22 SING N N 69 
A1LY1 C36 H23 SING N N 70 
A1LY1 C37 H24 SING N N 71 
A1LY1 C40 H25 SING N N 72 
A1LY1 C40 H26 SING N N 73 
A1LY1 C40 H27 SING N N 74 
A1LY1 O1  H28 SING N N 75 
A1LY1 C9  H30 SING N N 76 
A1LY1 C9  H31 SING N N 77 
A1LY1 N16 H32 SING N N 78 
A1LY1 C20 H33 SING N N 79 
A1LY1 C25 H34 SING N N 80 
A1LY1 C28 H35 SING N N 81 
A1LY1 N39 H36 SING N N 82 
A1LY1 C42 H37 SING N N 83 
A1LY1 C43 H38 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 
A1LY1 InChI            InChI                1.06  "InChI=1S/C32H37N5O6/c1-33-32(40)37-14-10-25-19-29(28(21-27(25)37)42-18-17-41-2)43-26-7-11-34-30(20-26)35-31(39)24-5-3-22(4-6-24)23-8-12-36(13-9-23)15-16-38/h3-7,10-11,14,19-21,23,38H,8-9,12-13,15-18H2,1-2H3,(H,33,40)(H,34,35,39)" 
A1LY1 InChIKey         InChI                1.06  IBHOLSBDZMIPPT-UHFFFAOYSA-N                                                                                                                                                                                                            
A1LY1 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)C5CCN(CCO)CC5)c3)c(OCCOC)cc12"                                                                                                                                                                
A1LY1 SMILES           CACTVS               3.385 "CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)C5CCN(CCO)CC5)c3)c(OCCOC)cc12"                                                                                                                                                                
A1LY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)n1ccc2c1cc(c(c2)Oc3ccnc(c3)NC(=O)c4ccc(cc4)C5CCN(CC5)CCO)OCCOC"                                                                                                                                                                
A1LY1 SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)n1ccc2c1cc(c(c2)Oc3ccnc(c3)NC(=O)c4ccc(cc4)C5CCN(CC5)CCO)OCCOC"                                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LY1 
_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        "5-[2-[[4-[1-(2-hydroxyethyl)piperidin-4-yl]phenyl]carbonylamino]pyridin-4-yl]oxy-6-(2-methoxyethoxy)-~{N}-methyl-indole-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LY1 "Create component" 2024-03-12 PDBJ 
A1LY1 "Initial release"  2024-06-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LY1 
_pdbx_chem_comp_synonyms.name         E-7090 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
