data_A1ECU
# 
_chem_comp.id                                    A1ECU 
_chem_comp.name                                  "2,2-bis(chloranyl)-~{N}-[5-[[5-chloranyl-4-[(2-dimethylphosphorylphenyl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H40 Cl3 N8 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        710.034 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECU 
_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        9JQ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ECU N1  N1  N  0 1 N N N N N N -0.258 51.591 -22.922 6.076   0.267  0.067  N1  A1ECU 1  
A1ECU C2  C1  C  0 1 Y N N N N N -2.014 49.797 -22.785 7.740   -1.427 -0.367 C2  A1ECU 2  
A1ECU O2  O1  O  0 1 N N N N N N 2.982  53.514 -16.272 0.042   -3.272 -0.913 O2  A1ECU 3  
A1ECU N3  N2  N  0 1 N N N N N N 1.888  53.492 -18.873 1.665   -1.022 -0.891 N3  A1ECU 4  
A1ECU C4  C2  C  0 1 Y N N N N N 0.591  52.576 -22.218 4.711   0.443  0.240  C4  A1ECU 5  
A1ECU N4  N3  N  0 1 N N N N N N -1.222 49.870 -17.169 -2.226  1.696  0.020  N4  A1ECU 6  
A1ECU C5  C3  C  0 1 Y N N N N N 1.166  53.560 -22.962 4.226   1.454  1.073  C5  A1ECU 7  
A1ECU C6  C4  C  0 1 Y N N N N N 1.962  54.494 -22.331 2.858   1.593  1.214  C6  A1ECU 8  
A1ECU N2  N4  N  0 1 Y N N N N N 2.158  54.414 -21.006 2.052   0.769  0.560  N2  A1ECU 9  
A1ECU C7  C5  C  0 1 Y N N N N N 1.597  53.470 -20.304 2.540   -0.181 -0.224 C7  A1ECU 10 
A1ECU N6  N5  N  0 1 N N N N N N -0.119 51.867 -10.787 -7.971  -1.220 0.484  N6  A1ECU 11 
A1ECU N7  N6  N  0 1 N N N N N N -0.921 54.631 -10.888 -10.723 -1.862 0.827  N7  A1ECU 12 
A1ECU C8  C6  C  0 1 Y N N N N N 1.341  52.581 -17.844 0.283   -0.912 -0.672 C8  A1ECU 13 
A1ECU C1  C7  C  0 1 N N N N N N -1.462 50.127 -25.647 10.013  -2.066 1.434  C1  A1ECU 14 
A1ECU C10 C8  C  0 1 Y N N N N N -0.150 50.877 -16.991 -1.651  0.439  -0.219 C10 A1ECU 15 
A1ECU C11 C9  C  0 1 N N N N N N -2.657 50.149 -17.019 -1.718  2.794  -0.575 C11 A1ECU 16 
A1ECU C12 C10 C  0 1 N N N N N N -3.643 48.935 -17.261 -2.246  4.159  -0.215 C12 A1ECU 17 
A1ECU C13 C11 C  0 1 Y N N N N N 0.444  50.951 -15.747 -2.451  -0.701 -0.240 C13 A1ECU 18 
A1ECU C14 C12 C  0 1 N N N N N N -1.382 50.220 -14.094 -4.241  -1.374 1.154  C14 A1ECU 19 
A1ECU C15 C13 C  0 1 N N N N N N -1.345 50.424 -12.549 -5.720  -1.117 1.448  C15 A1ECU 20 
A1ECU C16 C14 C  0 1 N N N N N N -0.170 51.401 -12.070 -6.555  -1.518 0.229  C16 A1ECU 21 
A1ECU C17 C15 C  0 1 N N N N N N 0.762  52.881 -10.775 -8.803  -1.593 -0.668 C17 A1ECU 22 
A1ECU C18 C16 C  0 1 N N N N N N 0.305  54.293 -11.225 -10.256 -1.194 -0.395 C18 A1ECU 23 
A1ECU C19 C17 C  0 1 N N N N N N -0.890 55.278 -9.709  -12.139 -1.564 1.082  C19 A1ECU 24 
A1ECU C20 C18 C  0 1 N N N N N N -1.804 53.659 -10.860 -9.891  -1.489 1.979  C20 A1ECU 25 
A1ECU C21 C19 C  0 1 N N N N N N -1.322 52.242 -10.419 -8.438  -1.888 1.707  C21 A1ECU 26 
A1ECU C22 C20 C  0 1 N N N N N N 1.162  50.581 -12.454 -6.077  -0.726 -0.990 C22 A1ECU 27 
A1ECU C23 C21 C  0 1 N N N N N N 1.137  49.718 -13.735 -4.587  -0.994 -1.214 C23 A1ECU 28 
A1ECU C24 C22 C  0 1 Y N N N N N 1.474  51.844 -15.524 -1.881  -1.945 -0.471 C24 A1ECU 29 
A1ECU C25 C23 C  0 1 Y N N N N N 1.916  52.660 -16.571 -0.517  -2.052 -0.687 C25 A1ECU 30 
A1ECU C26 C24 C  0 1 N N N N N N 4.100  52.724 -16.368 -0.838  -4.398 -0.914 C26 A1ECU 31 
A1ECU C27 C25 C  0 1 Y N N N N N -0.277 49.892 -21.061 5.835   -1.221 -1.819 C27 A1ECU 32 
A1ECU C28 C26 C  0 1 Y N N N N N -0.854 48.789 -20.445 6.307   -2.270 -2.582 C28 A1ECU 33 
A1ECU C29 C27 C  0 1 Y N N N N N -2.010 48.192 -21.006 7.491   -2.898 -2.241 C29 A1ECU 34 
A1ECU C3  C28 C  0 1 Y N N N N N -0.853 50.408 -22.237 6.551   -0.795 -0.707 C3  A1ECU 35 
A1ECU C30 C29 C  0 1 Y N N N N N -2.573 48.699 -22.177 8.207   -2.477 -1.135 C30 A1ECU 36 
A1ECU C31 C30 C  0 1 N N N N N N -4.431 49.736 -24.681 9.411   0.765  0.737  C31 A1ECU 37 
A1ECU C9  C31 C  0 1 Y N N N N N 0.296  51.692 -18.072 -0.285  0.331  -0.435 C9  A1ECU 38 
A1ECU N5  N7  N  0 1 N N N N N N 0.004  50.075 -14.601 -3.831  -0.593 -0.021 N5  A1ECU 39 
A1ECU N8  N8  N  0 1 Y N N N N N 0.816  52.555 -20.907 3.844   -0.344 -0.390 N8  A1ECU 40 
A1ECU O1  O2  O  0 1 N N N N N N -3.010 51.250 -16.757 -0.836  2.683  -1.401 O1  A1ECU 41 
A1ECU O3  O3  O  0 1 N N N N N N -2.867 51.905 -24.142 7.781   -0.774 2.249  O3  A1ECU 42 
A1ECU P1  P1  P  0 1 N N N N N N -2.735 50.473 -24.307 8.683   -0.871 1.079  P1  A1ECU 43 
A1ECU CL1 CL1 CL 0 0 N N N N N N 0.860  53.635 -24.705 5.317   2.512  1.913  CL1 A1ECU 44 
A1ECU CL2 CL2 CL 0 0 N N N N N N -2.840 47.316 -17.201 -1.479  5.399  -1.276 CL2 A1ECU 45 
A1ECU CL3 CL3 CL 0 0 N N N N N N -4.384 49.255 -18.880 -4.034  4.192  -0.447 CL3 A1ECU 46 
A1ECU H4  H1  H  0 1 N N N N N N -0.440 51.724 -23.896 6.700   0.883  0.481  H4  A1ECU 47 
A1ECU H6  H2  H  0 1 N N N N N N 2.523  54.196 -18.556 2.006   -1.686 -1.509 H6  A1ECU 48 
A1ECU H8  H3  H  0 1 N N N N N N -0.951 48.937 -17.407 -2.989  1.776  0.613  H8  A1ECU 49 
A1ECU H5  H4  H  0 1 N N N N N N 2.425  55.286 -22.901 2.450   2.364  1.851  H5  A1ECU 50 
A1ECU H2  H7  H  0 1 N N N N N N -1.829 50.511 -26.610 10.677  -2.137 0.573  H2  A1ECU 51 
A1ECU H1  H8  H  0 1 N N N N N N -0.515 50.625 -25.391 10.579  -1.731 2.303  H1  A1ECU 52 
A1ECU H3  H9  H  0 1 N N N N N N -1.296 49.042 -25.724 9.577   -3.044 1.639  H3  A1ECU 53 
A1ECU H9  H10 H  0 1 N N N N N N -4.450 48.939 -16.514 -2.011  4.376  0.827  H9  A1ECU 54 
A1ECU H10 H11 H  0 1 N N N N N N -1.858 51.091 -14.569 -3.642  -1.076 2.015  H10 A1ECU 55 
A1ECU H11 H12 H  0 1 N N N N N N -1.957 49.313 -14.331 -4.089  -2.435 0.956  H11 A1ECU 56 
A1ECU H12 H13 H  0 1 N N N N N N -2.307 50.851 -12.230 -6.028  -1.709 2.311  H12 A1ECU 57 
A1ECU H13 H14 H  0 1 N N N N N N -1.202 49.444 -12.070 -5.871  -0.058 1.660  H13 A1ECU 58 
A1ECU H14 H15 H  0 1 N N N N N N -0.198 52.261 -12.755 -6.436  -2.585 0.041  H14 A1ECU 59 
A1ECU H15 H16 H  0 1 N N N N N N 1.126  52.977 -9.741  -8.445  -1.076 -1.558 H15 A1ECU 60 
A1ECU H16 H17 H  0 1 N N N N N N 1.595  52.589 -11.432 -8.745  -2.670 -0.825 H16 A1ECU 61 
A1ECU H18 H18 H  0 1 N N N N N N 0.992  55.028 -10.781 -10.880 -1.496 -1.236 H18 A1ECU 62 
A1ECU H17 H19 H  0 1 N N N N N N 0.379  54.338 -12.322 -10.318 -0.114 -0.266 H17 A1ECU 63 
A1ECU H19 H20 H  0 1 N N N N N N -1.912 55.564 -9.420  -12.257 -0.496 1.268  H19 A1ECU 64 
A1ECU H21 H21 H  0 1 N N N N N N -0.463 54.618 -8.940  -12.732 -1.850 0.214  H21 A1ECU 65 
A1ECU H20 H22 H  0 1 N N N N N N -0.269 56.181 -9.803  -12.477 -2.124 1.954  H20 A1ECU 66 
A1ECU H22 H23 H  0 1 N N N N N N -2.603 53.963 -10.167 -9.948  -0.412 2.136  H22 A1ECU 67 
A1ECU H23 H24 H  0 1 N N N N N N -2.216 53.563 -11.875 -10.249 -2.006 2.870  H23 A1ECU 68 
A1ECU H24 H25 H  0 1 N N N N N N -2.034 51.510 -10.828 -8.376  -2.968 1.577  H24 A1ECU 69 
A1ECU H25 H26 H  0 1 N N N N N N -1.355 52.211 -9.320  -7.814  -1.586 2.547  H25 A1ECU 70 
A1ECU H26 H27 H  0 1 N N N N N N 1.975  51.313 -12.568 -6.639  -1.038 -1.871 H26 A1ECU 71 
A1ECU H27 H28 H  0 1 N N N N N N 1.388  49.910 -11.612 -6.233  0.339  -0.817 H27 A1ECU 72 
A1ECU H29 H29 H  0 1 N N N N N N 1.050  48.659 -13.451 -4.433  -2.057 -1.401 H29 A1ECU 73 
A1ECU H28 H30 H  0 1 N N N N N N 2.074  49.874 -14.290 -4.239  -0.420 -2.073 H28 A1ECU 74 
A1ECU H30 H31 H  0 1 N N N N N N 1.934  51.912 -14.549 -2.501  -2.829 -0.487 H30 A1ECU 75 
A1ECU H31 H32 H  0 1 N N N N N N 4.994  53.325 -16.145 -0.265  -5.306 -1.106 H31 A1ECU 76 
A1ECU H32 H33 H  0 1 N N N N N N 4.026  51.896 -15.648 -1.329  -4.477 0.056  H32 A1ECU 77 
A1ECU H33 H34 H  0 1 N N N N N N 4.176  52.318 -17.388 -1.590  -4.271 -1.693 H33 A1ECU 78 
A1ECU H34 H35 H  0 1 N N N N N N 0.606  50.350 -20.641 4.910   -0.731 -2.086 H34 A1ECU 79 
A1ECU H35 H36 H  0 1 N N N N N N -0.422 48.387 -19.540 5.750   -2.602 -3.446 H35 A1ECU 80 
A1ECU H36 H37 H  0 1 N N N N N N -2.459 47.337 -20.523 7.858   -3.719 -2.839 H36 A1ECU 81 
A1ECU H37 H38 H  0 1 N N N N N N -3.446 48.230 -22.605 9.131   -2.968 -0.871 H37 A1ECU 82 
A1ECU H40 H39 H  0 1 N N N N N N -5.124 49.975 -23.861 10.075  0.694  -0.125 H40 A1ECU 83 
A1ECU H39 H40 H  0 1 N N N N N N -4.815 50.159 -25.621 8.616   1.480  0.524  H39 A1ECU 84 
A1ECU H38 H41 H  0 1 N N N N N N -4.342 48.644 -24.780 9.978   1.100  1.606  H38 A1ECU 85 
A1ECU H7  H42 H  0 1 N N N N N N -0.167 51.621 -19.045 0.336   1.214  -0.419 H7  A1ECU 86 
# 
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 
A1ECU C1  P1  SING N N 1  
A1ECU P1  C2  SING N N 2  
A1ECU P1  C31 SING N N 3  
A1ECU P1  O3  DOUB N N 4  
A1ECU C2  C3  DOUB Y N 5  
A1ECU C2  C30 SING Y N 6  
A1ECU C3  N1  SING N N 7  
A1ECU C3  C27 SING Y N 8  
A1ECU N1  C4  SING N N 9  
A1ECU C4  C5  DOUB Y N 10 
A1ECU C4  N8  SING Y N 11 
A1ECU C5  CL1 SING N N 12 
A1ECU C5  C6  SING Y N 13 
A1ECU C6  N2  DOUB Y N 14 
A1ECU N2  C7  SING Y N 15 
A1ECU C7  N3  SING N N 16 
A1ECU C7  N8  DOUB Y N 17 
A1ECU N3  C8  SING N N 18 
A1ECU C8  C9  DOUB Y N 19 
A1ECU C8  C25 SING Y N 20 
A1ECU C9  C10 SING Y N 21 
A1ECU C10 N4  SING N N 22 
A1ECU C10 C13 DOUB Y N 23 
A1ECU N4  C11 SING N N 24 
A1ECU C11 C12 SING N N 25 
A1ECU C11 O1  DOUB N N 26 
A1ECU C12 CL2 SING N N 27 
A1ECU C12 CL3 SING N N 28 
A1ECU C13 N5  SING N N 29 
A1ECU C13 C24 SING Y N 30 
A1ECU N5  C14 SING N N 31 
A1ECU N5  C23 SING N N 32 
A1ECU C14 C15 SING N N 33 
A1ECU C15 C16 SING N N 34 
A1ECU C16 N6  SING N N 35 
A1ECU C16 C22 SING N N 36 
A1ECU N6  C17 SING N N 37 
A1ECU N6  C21 SING N N 38 
A1ECU C17 C18 SING N N 39 
A1ECU C18 N7  SING N N 40 
A1ECU N7  C19 SING N N 41 
A1ECU N7  C20 SING N N 42 
A1ECU C20 C21 SING N N 43 
A1ECU C22 C23 SING N N 44 
A1ECU C24 C25 DOUB Y N 45 
A1ECU C25 O2  SING N N 46 
A1ECU O2  C26 SING N N 47 
A1ECU C27 C28 DOUB Y N 48 
A1ECU C28 C29 SING Y N 49 
A1ECU C29 C30 DOUB Y N 50 
A1ECU N1  H4  SING N N 51 
A1ECU N3  H6  SING N N 52 
A1ECU N4  H8  SING N N 53 
A1ECU C6  H5  SING N N 54 
A1ECU C1  H2  SING N N 55 
A1ECU C1  H1  SING N N 56 
A1ECU C1  H3  SING N N 57 
A1ECU C12 H9  SING N N 58 
A1ECU C14 H10 SING N N 59 
A1ECU C14 H11 SING N N 60 
A1ECU C15 H12 SING N N 61 
A1ECU C15 H13 SING N N 62 
A1ECU C16 H14 SING N N 63 
A1ECU C17 H15 SING N N 64 
A1ECU C17 H16 SING N N 65 
A1ECU C18 H18 SING N N 66 
A1ECU C18 H17 SING N N 67 
A1ECU C19 H19 SING N N 68 
A1ECU C19 H21 SING N N 69 
A1ECU C19 H20 SING N N 70 
A1ECU C20 H22 SING N N 71 
A1ECU C20 H23 SING N N 72 
A1ECU C21 H24 SING N N 73 
A1ECU C21 H25 SING N N 74 
A1ECU C22 H26 SING N N 75 
A1ECU C22 H27 SING N N 76 
A1ECU C23 H29 SING N N 77 
A1ECU C23 H28 SING N N 78 
A1ECU C24 H30 SING N N 79 
A1ECU C26 H31 SING N N 80 
A1ECU C26 H32 SING N N 81 
A1ECU C26 H33 SING N N 82 
A1ECU C27 H34 SING N N 83 
A1ECU C28 H35 SING N N 84 
A1ECU C29 H36 SING N N 85 
A1ECU C30 H37 SING N N 86 
A1ECU C31 H40 SING N N 87 
A1ECU C31 H39 SING N N 88 
A1ECU C31 H38 SING N N 89 
A1ECU C9  H7  SING N N 90 
# 
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 
A1ECU InChI            InChI                1.06  "InChI=1S/C31H40Cl3N8O3P/c1-40-13-15-41(16-14-40)20-9-11-42(12-10-20)25-18-26(45-2)24(17-23(25)37-30(43)28(33)34)38-31-35-19-21(32)29(39-31)36-22-7-5-6-8-27(22)46(3,4)44/h5-8,17-20,28H,9-16H2,1-4H3,(H,37,43)(H2,35,36,38,39)" 
A1ECU InChIKey         InChI                1.06  WKUTZQYPDRJNAE-UHFFFAOYSA-N                                                                                                                                                                                                      
A1ECU SMILES_CANONICAL CACTVS               3.385 "COc1cc(N2CCC(CC2)N3CCN(C)CC3)c(NC(=O)C(Cl)Cl)cc1Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4"                                                                                                                                            
A1ECU SMILES           CACTVS               3.385 "COc1cc(N2CCC(CC2)N3CCN(C)CC3)c(NC(=O)C(Cl)Cl)cc1Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4"                                                                                                                                            
A1ECU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)C2CCN(CC2)c3cc(c(cc3NC(=O)C(Cl)Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl)OC"                                                                                                                                              
A1ECU SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)C2CCN(CC2)c3cc(c(cc3NC(=O)C(Cl)Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl)OC"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ECU 
_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        "2,2-bis(chloranyl)-~{N}-[5-[[5-chloranyl-4-[(2-dimethylphosphorylphenyl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECU "Create component" 2024-10-01 PDBC 
A1ECU "Initial release"  2025-07-02 RCSB 
# 
