data_A1E1C
# 
_chem_comp.id                                    A1E1C 
_chem_comp.name                                  "5-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitro-phenyl]pyrimidine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 Cl N7 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-11-28 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        545.958 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1E1C 
_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        9XU9 
_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 
A1E1C C17  C1  C  0  1 Y N N N N N 53.643 -1.248 -23.055 2.379   -2.138 -0.164 C17  A1E1C 1  
A1E1C C21  C2  C  0  1 Y N N N N N 50.472 0.881  -22.203 4.625   0.663  0.691  C21  A1E1C 2  
A1E1C C22  C3  C  0  1 Y N N N N N 49.836 0.284  -21.055 3.818   1.448  1.505  C22  A1E1C 3  
A1E1C C24  C4  C  0  1 Y N N N N N 48.315 2.188  -20.758 5.492   3.160  1.510  C24  A1E1C 4  
A1E1C C26  C5  C  0  1 Y N N N N N 49.999 2.162  -22.625 5.868   1.135  0.289  C26  A1E1C 5  
A1E1C C28  C6  C  0  1 N N N N N N 50.358 4.432  -24.354 8.335   1.110  -1.364 C28  A1E1C 6  
A1E1C C01  C7  C  0  1 N N N N N N 47.679 1.621  -13.223 -9.887  0.349  -0.596 C01  A1E1C 7  
A1E1C C03  C8  C  0  1 N N N N N N 47.923 -0.090 -14.547 -7.947  0.578  0.835  C03  A1E1C 8  
A1E1C C04  C9  C  0  1 N N N N N N 48.172 0.960  -15.734 -6.458  0.933  0.849  C04  A1E1C 9  
A1E1C C06  C10 C  0  1 Y N N N N N 50.620 0.573  -16.527 -4.346  0.230  0.052  C06  A1E1C 10 
A1E1C C07  C11 C  0  1 Y N N N N N 51.272 1.107  -17.655 -3.477  -0.754 0.503  C07  A1E1C 11 
A1E1C C11  C12 C  0  1 Y N N N N N 52.234 0.373  -18.384 -2.116  -0.512 0.543  C11  A1E1C 12 
A1E1C C12  C13 C  0  1 Y N N N N N 52.643 -0.959 -18.049 -1.617  0.714  0.133  C12  A1E1C 13 
A1E1C C14  C14 C  0  1 Y N N N N N 53.631 -1.558 -20.336 0.658   -0.092 0.061  C14  A1E1C 14 
A1E1C C16  C15 C  0  1 Y N N N N N 54.621 -2.003 -22.394 1.021   -2.337 -0.322 C16  A1E1C 15 
A1E1C C19  C16 C  0  1 Y N N N N N 52.625 -0.624 -22.328 2.836   -0.847 0.116  C19  A1E1C 16 
A1E1C C23  C17 C  0  1 Y N N N N N 48.789 0.900  -20.344 4.253   2.693  1.912  C23  A1E1C 17 
A1E1C C25  C18 C  0  1 Y N N N N N 48.934 2.787  -21.886 6.298   2.382  0.700  C25  A1E1C 18 
A1E1C C29  C19 C  0  1 N N N N N N 52.706 2.998  -23.694 7.547   -1.312 0.177  C29  A1E1C 19 
A1E1C C32  C20 C  0  1 Y N N N N N 51.979 -1.525 -16.902 -2.487  1.704  -0.320 C32  A1E1C 20 
A1E1C C34  C21 C  0  1 N N N N N N 53.261 -2.871 -15.378 -2.949  3.875  -1.174 C34  A1E1C 21 
A1E1C C35  C22 C  0  1 Y N N N N N 51.016 -0.754 -16.179 -3.849  1.460  -0.360 C35  A1E1C 22 
A1E1C C36  C23 C  0  1 N N N N N N 50.051 1.876  -14.410 -6.217  0.013  -1.377 C36  A1E1C 23 
A1E1C C37  C24 C  0  1 N N N N N N 49.802 0.801  -13.309 -7.706  -0.342 -1.391 C37  A1E1C 24 
A1E1C N02  N1  N  0  1 N N N N N N 48.386 0.383  -13.254 -8.442  0.611  -0.548 N02  A1E1C 25 
A1E1C N05  N2  N  0  1 N N N N N N 49.656 1.378  -15.781 -5.722  -0.020 0.006  N05  A1E1C 26 
A1E1C N08  N3  N  1  1 N N N N N N 50.885 2.558  -17.994 -4.008  -2.065 0.941  N08  A1E1C 27 
A1E1C N13  N4  N  0  1 N N N N N N 53.613 -1.684 -18.883 -0.236  0.960  0.175  N13  A1E1C 28 
A1E1C N15  N5  N  0  1 Y N N N N N 54.632 -2.169 -21.054 0.197   -1.305 -0.205 N15  A1E1C 29 
A1E1C N20  N6  N  0  1 N N N N N N 51.571 0.182  -22.911 4.190   -0.601 0.282  N20  A1E1C 30 
A1E1C N31  N7  N  0  1 Y N N N N N 52.648 -0.794 -20.988 1.953   0.140  0.220  N31  A1E1C 31 
A1E1C O09  O1  O  -1 1 N N N N N N 50.497 2.937  -19.030 -5.206  -2.279 0.906  O09  A1E1C 32 
A1E1C O10  O2  O  0  1 N N N N N N 51.061 3.379  -17.062 -3.246  -2.929 1.337  O10  A1E1C 33 
A1E1C O30  O3  O  0  1 N N N N N N 50.465 2.171  -25.311 6.143   -0.368 -1.933 O30  A1E1C 34 
A1E1C O33  O4  O  0  1 N N N N N N 52.296 -2.831 -16.451 -1.999  2.908  -0.722 O33  A1E1C 35 
A1E1C P27  P1  P  0  1 N N N N N N 50.853 2.857  -24.024 6.927   0.115  -0.774 P27  A1E1C 36 
A1E1C CL18 CL1 CL 0  0 N N N N N N 53.690 -1.079 -24.737 3.492   -3.463 -0.303 CL18 A1E1C 37 
A1E1C H221 H1  H  0  0 N N N N N N 50.180 -0.685 -20.724 2.851   1.084  1.819  H221 A1E1C 38 
A1E1C H241 H2  H  0  0 N N N N N N 47.515 2.685  -20.230 5.830   4.135  1.829  H241 A1E1C 39 
A1E1C H282 H3  H  0  0 N N N N N N 50.578 5.075  -23.489 7.964   1.963  -1.932 H282 A1E1C 40 
A1E1C H281 H4  H  0  0 N N N N N N 50.896 4.808  -25.236 8.912   1.465  -0.510 H281 A1E1C 41 
A1E1C H283 H5  H  0  0 N N N N N N 49.276 4.442  -24.553 8.971   0.497  -2.003 H283 A1E1C 42 
A1E1C H011 H6  H  0  0 N N N N N N 47.906 2.150  -12.286 -10.413 1.109  -0.018 H011 A1E1C 43 
A1E1C H012 H7  H  0  0 N N N N N N 47.988 2.241  -14.078 -10.227 0.379  -1.631 H012 A1E1C 44 
A1E1C H013 H8  H  0  0 N N N N N N 46.598 1.427  -13.282 -10.092 -0.635 -0.175 H013 A1E1C 45 
A1E1C H032 H9  H  0  0 N N N N N N 46.844 -0.291 -14.479 -8.086  -0.421 1.248  H032 A1E1C 46 
A1E1C H031 H10 H  0  0 N N N N N N 48.455 -1.022 -14.788 -8.499  1.300  1.436  H031 A1E1C 47 
A1E1C H042 H11 H  0  0 N N N N N N 47.550 1.851  -15.566 -6.321  1.943  0.461  H042 A1E1C 48 
A1E1C H041 H12 H  0  0 N N N N N N 47.896 0.496  -16.692 -6.081  0.882  1.871  H041 A1E1C 49 
A1E1C H111 H13 H  0  0 N N N N N N 52.688 0.843  -19.244 -1.442  -1.279 0.895  H111 A1E1C 50 
A1E1C H161 H14 H  0  0 N N N N N N 55.398 -2.471 -22.980 0.635   -3.322 -0.540 H161 A1E1C 51 
A1E1C H231 H15 H  0  0 N N N N N N 48.346 0.406  -19.492 3.626   3.304  2.545  H231 A1E1C 52 
A1E1C H251 H16 H  0  0 N N N N N N 48.589 3.759  -22.205 7.264   2.750  0.387  H251 A1E1C 53 
A1E1C H292 H17 H  0  0 N N N N N N 52.870 3.512  -22.735 8.124   -0.957 1.031  H292 A1E1C 54 
A1E1C H291 H18 H  0  0 N N N N N N 53.148 1.992  -23.651 6.705   -1.907 0.530  H291 A1E1C 55 
A1E1C H293 H19 H  0  0 N N N N N N 53.180 3.573  -24.503 8.183   -1.925 -0.462 H293 A1E1C 56 
A1E1C H343 H20 H  0  0 N N N N N N 53.448 -3.916 -15.091 -3.491  3.477  -2.032 H343 A1E1C 57 
A1E1C H342 H21 H  0  0 N N N N N N 54.201 -2.409 -15.713 -3.651  4.097  -0.371 H342 A1E1C 58 
A1E1C H341 H22 H  0  0 N N N N N N 52.869 -2.318 -14.512 -2.428  4.787  -1.465 H341 A1E1C 59 
A1E1C H351 H23 H  0  0 N N N N N N 50.557 -1.206 -15.312 -4.525  2.224  -0.715 H351 A1E1C 60 
A1E1C H361 H24 H  0  0 N N N N N N 51.120 2.135  -14.420 -5.666  -0.709 -1.978 H361 A1E1C 61 
A1E1C H362 H25 H  0  0 N N N N N N 49.459 2.772  -14.173 -6.078  1.012  -1.790 H362 A1E1C 62 
A1E1C H372 H26 H  0  0 N N N N N N 50.424 -0.080 -13.526 -8.083  -0.290 -2.413 H372 A1E1C 63 
A1E1C H371 H27 H  0  0 N N N N N N 50.087 1.220  -12.333 -7.843  -1.351 -1.004 H371 A1E1C 64 
A1E1C H131 H29 H  0  0 N N N N N N 54.281 -2.282 -18.440 0.093   1.866  0.285  H131 A1E1C 65 
A1E1C H201 H30 H  0  0 N N N N N N 51.587 0.278  -23.906 4.836   -1.305 0.114  H201 A1E1C 66 
# 
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 
A1E1C O30  P27  DOUB N N 1  
A1E1C CL18 C17  SING N N 2  
A1E1C C28  P27  SING N N 3  
A1E1C P27  C29  SING N N 4  
A1E1C P27  C26  SING N N 5  
A1E1C C17  C16  DOUB Y N 6  
A1E1C C17  C19  SING Y N 7  
A1E1C N20  C19  SING N N 8  
A1E1C N20  C21  SING N N 9  
A1E1C C26  C21  DOUB Y N 10 
A1E1C C26  C25  SING Y N 11 
A1E1C C16  N15  SING Y N 12 
A1E1C C19  N31  DOUB Y N 13 
A1E1C C21  C22  SING Y N 14 
A1E1C C25  C24  DOUB Y N 15 
A1E1C C22  C23  DOUB Y N 16 
A1E1C N15  C14  DOUB Y N 17 
A1E1C N31  C14  SING Y N 18 
A1E1C C24  C23  SING Y N 19 
A1E1C C14  N13  SING N N 20 
A1E1C O09  N08  SING N N 21 
A1E1C N13  C12  SING N N 22 
A1E1C C11  C12  DOUB Y N 23 
A1E1C C11  C07  SING Y N 24 
A1E1C C12  C32  SING Y N 25 
A1E1C N08  C07  SING N N 26 
A1E1C N08  O10  DOUB N N 27 
A1E1C C07  C06  DOUB Y N 28 
A1E1C C32  O33  SING N N 29 
A1E1C C32  C35  DOUB Y N 30 
A1E1C C06  C35  SING Y N 31 
A1E1C C06  N05  SING N N 32 
A1E1C O33  C34  SING N N 33 
A1E1C N05  C04  SING N N 34 
A1E1C N05  C36  SING N N 35 
A1E1C C04  C03  SING N N 36 
A1E1C C03  N02  SING N N 37 
A1E1C C36  C37  SING N N 38 
A1E1C C37  N02  SING N N 39 
A1E1C N02  C01  SING N N 40 
A1E1C C22  H221 SING N N 41 
A1E1C C24  H241 SING N N 42 
A1E1C C28  H282 SING N N 43 
A1E1C C28  H281 SING N N 44 
A1E1C C28  H283 SING N N 45 
A1E1C C01  H011 SING N N 46 
A1E1C C01  H012 SING N N 47 
A1E1C C01  H013 SING N N 48 
A1E1C C03  H032 SING N N 49 
A1E1C C03  H031 SING N N 50 
A1E1C C04  H042 SING N N 51 
A1E1C C04  H041 SING N N 52 
A1E1C C11  H111 SING N N 53 
A1E1C C16  H161 SING N N 54 
A1E1C C23  H231 SING N N 55 
A1E1C C25  H251 SING N N 56 
A1E1C C29  H292 SING N N 57 
A1E1C C29  H291 SING N N 58 
A1E1C C29  H293 SING N N 59 
A1E1C C34  H343 SING N N 60 
A1E1C C34  H342 SING N N 61 
A1E1C C34  H341 SING N N 62 
A1E1C C35  H351 SING N N 63 
A1E1C C36  H361 SING N N 64 
A1E1C C36  H362 SING N N 65 
A1E1C C37  H372 SING N N 66 
A1E1C C37  H371 SING N N 67 
A1E1C N13  H131 SING N N 68 
A1E1C N20  H201 SING N N 69 
# 
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 
A1E1C InChI            InChI                1.06  "InChI=1S/C24H29ClN7O4P/c1-30-9-11-31(12-10-30)19-14-21(36-2)18(13-20(19)32(33)34)28-24-26-15-16(25)23(29-24)27-17-7-5-6-8-22(17)37(3,4)35/h5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29)" 
A1E1C InChIKey         InChI                1.06  JPGNRNMUXAFODV-UHFFFAOYSA-N                                                                                                                                                           
A1E1C SMILES_CANONICAL CACTVS               3.385 "COc1cc(N2CCN(C)CC2)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)[N+]([O-])=O"                                                                                                            
A1E1C SMILES           CACTVS               3.385 "COc1cc(N2CCN(C)CC2)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)[N+]([O-])=O"                                                                                                            
A1E1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2cc(c(cc2[N+](=O)[O-])Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl)OC"                                                                                                              
A1E1C SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2cc(c(cc2[N+](=O)[O-])Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl)OC"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1E1C 
_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-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitro-phenyl]pyrimidine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1E1C "Create component" 2025-11-28 PDBC 
A1E1C "Initial release"  2025-12-24 RCSB 
# 
