data_A1EKR
# 
_chem_comp.id                                    A1EKR 
_chem_comp.name                                  "4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 Cl N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-25 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        472.991 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKR 
_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        9LNR 
_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 
A1EKR C10  C1  C  0 1 Y N N N N N 18.164 -1.083 14.804 2.316  -0.745 -0.062 C10  A1EKR 1  
A1EKR N12  N1  N  0 1 N N N N N N 19.372 -1.348 15.540 3.139  0.347  -0.288 N12  A1EKR 2  
A1EKR C13  C2  C  0 1 Y N N N N N 19.448 -2.237 16.689 4.528  0.198  -0.235 C13  A1EKR 3  
A1EKR C15  C3  C  0 1 Y N N N N N 18.608 -3.317 18.653 6.498  -1.090 -0.697 C15  A1EKR 4  
A1EKR C17  C4  C  0 1 Y N N N N N 20.883 -3.701 17.955 6.686  1.044  0.378  C17  A1EKR 5  
A1EKR C21  C5  C  0 1 N N N N N N 21.977 -6.606 18.777 8.565  4.272  0.556  C21  A1EKR 6  
A1EKR C22  C6  C  0 1 N N N N N N 21.380 -5.932 16.610 8.824  2.460  -1.030 C22  A1EKR 7  
A1EKR C24  C7  C  0 1 N N N N N N 11.046 -2.803 15.230 -4.234 0.701  0.095  C24  A1EKR 8  
A1EKR C28  C8  C  0 1 N N N N N N 9.937  -5.449 16.892 -7.110 1.911  -1.210 C28  A1EKR 9  
A1EKR C01  C9  C  0 1 Y N N N N N 12.547 -2.645 15.277 -3.279 -0.388 -0.135 C01  A1EKR 10 
A1EKR C02  C10 C  0 1 Y N N N N N 13.468 -1.859 14.603 -1.951 -0.320 0.104  C02  A1EKR 11 
A1EKR C03  C11 C  0 1 Y N N N N N 14.782 -2.075 15.000 -1.271 -1.490 -0.199 C03  A1EKR 12 
A1EKR C04  C12 C  0 1 Y N N N N N 14.927 -2.998 16.037 -2.063 -2.488 -0.681 C04  A1EKR 13 
A1EKR C06  C13 C  0 1 Y N N N N N 15.908 -1.409 14.493 0.191  -1.641 -0.016 C06  A1EKR 14 
A1EKR C07  C14 C  0 1 Y N N N N N 15.963 -0.537 13.396 0.734  -2.869 0.379  C07  A1EKR 15 
A1EKR C08  C15 C  0 1 Y N N N N N 17.183 0.037  13.074 2.104  -2.959 0.547  C08  A1EKR 16 
A1EKR C14  C16 C  0 1 Y N N N N N 18.403 -2.455 17.585 5.126  -0.945 -0.751 C14  A1EKR 17 
A1EKR C16  C17 C  0 1 Y N N N N N 19.849 -3.932 18.849 7.277  -0.097 -0.131 C16  A1EKR 18 
A1EKR C18  C18 C  0 1 Y N N N N N 20.668 -2.847 16.890 5.314  1.195  0.328  C18  A1EKR 19 
A1EKR C19  C19 C  0 1 N N N N N N 22.281 -4.338 18.102 7.540  2.123  0.995  C19  A1EKR 20 
A1EKR C29  C20 C  0 1 N N N N N N 10.846 -5.920 18.036 -8.051 3.087  -0.937 C29  A1EKR 21 
A1EKR C31  C21 C  0 1 N N N N N N 10.430 -4.046 19.232 -8.348 2.349  1.323  C31  A1EKR 22 
A1EKR C32  C22 C  0 1 N N N N N N 9.579  -3.494 18.077 -7.410 1.165  1.072  C32  A1EKR 23 
A1EKR N09  N2  N  0 1 Y N N N N N 18.249 -0.251 13.786 2.857  -1.893 0.316  N09  A1EKR 24 
A1EKR N11  N3  N  0 1 Y N N N N N 17.022 -1.652 15.150 1.009  -0.611 -0.225 N11  A1EKR 25 
A1EKR N20  N4  N  0 1 N N N N N N 22.333 -5.727 17.673 7.936  3.086  -0.041 N20  A1EKR 26 
A1EKR N26  N5  N  0 1 N N N N N N 10.769 -3.649 16.378 -5.542 0.519  -0.176 N26  A1EKR 27 
A1EKR N27  N6  N  0 1 N N N N N N 9.734  -4.075 16.811 -6.431 1.533  0.038  N27  A1EKR 28 
A1EKR O25  O1  O  0 1 N N N N N N 10.340 -2.352 14.406 -3.846 1.769  0.530  O25  A1EKR 29 
A1EKR O30  O2  O  0 1 N N N N N N 10.454 -5.430 19.277 -8.975 2.723  0.093  O30  A1EKR 30 
A1EKR S05  S1  S  0 1 Y N N N N N 13.343 -3.581 16.472 -3.690 -1.979 -0.757 S05  A1EKR 31 
A1EKR CL23 CL1 CL 0 0 N N N N N N 14.614 -0.087 12.316 -0.288 -4.242 0.666  CL23 A1EKR 32 
A1EKR H121 H1  H  0 0 N N N N N N 20.211 -0.893 15.243 2.751  1.215  -0.483 H121 A1EKR 33 
A1EKR H151 H2  H  0 0 N N N N N N 17.800 -3.515 19.341 6.963  -1.980 -1.094 H151 A1EKR 34 
A1EKR H213 H3  H  0 0 N N N N N N 22.691 -6.467 19.602 8.849  4.968  -0.233 H213 A1EKR 35 
A1EKR H212 H4  H  0 0 N N N N N N 20.962 -6.364 19.126 7.860  4.756  1.232  H212 A1EKR 36 
A1EKR H211 H5  H  0 0 N N N N N N 22.008 -7.652 18.437 9.453  3.971  1.112  H211 A1EKR 37 
A1EKR H221 H6  H  0 0 N N N N N N 21.416 -6.981 16.282 8.308  1.627  -1.506 H221 A1EKR 38 
A1EKR H223 H7  H  0 0 N N N N N N 20.369 -5.696 16.973 9.102  3.195  -1.785 H223 A1EKR 39 
A1EKR H222 H8  H  0 0 N N N N N N 21.628 -5.275 15.763 9.722  2.094  -0.531 H222 A1EKR 40 
A1EKR H282 H9  H  0 0 N N N N N N 8.956  -5.929 17.020 -7.685 1.064  -1.583 H282 A1EKR 41 
A1EKR H281 H10 H  0 0 N N N N N N 10.386 -5.781 15.944 -6.369 2.204  -1.954 H281 A1EKR 42 
A1EKR H021 H11 H  0 0 N N N N N N 13.191 -1.146 13.841 -1.464 0.562  0.494  H021 A1EKR 43 
A1EKR H041 H12 H  0 0 N N N N N N 15.859 -3.299 16.491 -1.711 -3.467 -0.971 H041 A1EKR 44 
A1EKR H081 H13 H  0 0 N N N N N N 17.257 0.719  12.240 2.557  -3.891 0.851  H081 A1EKR 45 
A1EKR H141 H14 H  0 0 N N N N N N 17.451 -1.962 17.451 4.517  -1.721 -1.193 H141 A1EKR 46 
A1EKR H161 H15 H  0 0 N N N N N N 20.001 -4.586 19.695 8.350  -0.215 -0.086 H161 A1EKR 47 
A1EKR H181 H16 H  0 0 N N N N N N 21.475 -2.653 16.199 4.853  2.087  0.725  H181 A1EKR 48 
A1EKR H191 H17 H  0 0 N N N N N N 22.577 -4.289 19.160 6.971  2.636  1.770  H191 A1EKR 49 
A1EKR H192 H18 H  0 0 N N N N N N 22.993 -3.759 17.495 8.431  1.674  1.434  H192 A1EKR 50 
A1EKR H292 H19 H  0 0 N N N N N N 10.825 -7.019 18.070 -7.470 3.951  -0.615 H292 A1EKR 51 
A1EKR H291 H20 H  0 0 N N N N N N 11.872 -5.579 17.832 -8.599 3.334  -1.846 H291 A1EKR 52 
A1EKR H312 H21 H  0 0 N N N N N N 11.461 -3.682 19.112 -9.111 2.062  2.047  H312 A1EKR 53 
A1EKR H311 H22 H  0 0 N N N N N N 10.017 -3.672 20.181 -7.777 3.192  1.711  H311 A1EKR 54 
A1EKR H322 H23 H  0 0 N N N N N N 9.816  -2.425 17.978 -6.887 0.914  1.995  H322 A1EKR 55 
A1EKR H321 H24 H  0 0 N N N N N N 8.523  -3.610 18.364 -7.990 0.306  0.736  H321 A1EKR 56 
A1EKR H261 H26 H  0 0 N N N N N N 11.579 -3.923 16.896 -5.851 -0.333 -0.523 H261 A1EKR 57 
# 
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 
A1EKR CL23 C07  SING N N 1  
A1EKR C08  C07  DOUB Y N 2  
A1EKR C08  N09  SING Y N 3  
A1EKR C07  C06  SING Y N 4  
A1EKR N09  C10  DOUB Y N 5  
A1EKR O25  C24  DOUB N N 6  
A1EKR C06  C03  SING N N 7  
A1EKR C06  N11  DOUB Y N 8  
A1EKR C02  C03  SING Y N 9  
A1EKR C02  C01  DOUB Y N 10 
A1EKR C10  N11  SING Y N 11 
A1EKR C10  N12  SING N N 12 
A1EKR C03  C04  DOUB Y N 13 
A1EKR C24  C01  SING N N 14 
A1EKR C24  N26  SING N N 15 
A1EKR C01  S05  SING Y N 16 
A1EKR N12  C13  SING N N 17 
A1EKR C04  S05  SING Y N 18 
A1EKR N26  N27  SING N N 19 
A1EKR C22  N20  SING N N 20 
A1EKR C13  C18  DOUB Y N 21 
A1EKR C13  C14  SING Y N 22 
A1EKR N27  C28  SING N N 23 
A1EKR N27  C32  SING N N 24 
A1EKR C18  C17  SING Y N 25 
A1EKR C28  C29  SING N N 26 
A1EKR C14  C15  DOUB Y N 27 
A1EKR N20  C19  SING N N 28 
A1EKR N20  C21  SING N N 29 
A1EKR C17  C19  SING N N 30 
A1EKR C17  C16  DOUB Y N 31 
A1EKR C29  O30  SING N N 32 
A1EKR C32  C31  SING N N 33 
A1EKR C15  C16  SING Y N 34 
A1EKR C31  O30  SING N N 35 
A1EKR N12  H121 SING N N 36 
A1EKR C15  H151 SING N N 37 
A1EKR C21  H213 SING N N 38 
A1EKR C21  H212 SING N N 39 
A1EKR C21  H211 SING N N 40 
A1EKR C22  H221 SING N N 41 
A1EKR C22  H223 SING N N 42 
A1EKR C22  H222 SING N N 43 
A1EKR C28  H282 SING N N 44 
A1EKR C28  H281 SING N N 45 
A1EKR C02  H021 SING N N 46 
A1EKR C04  H041 SING N N 47 
A1EKR C08  H081 SING N N 48 
A1EKR C14  H141 SING N N 49 
A1EKR C16  H161 SING N N 50 
A1EKR C18  H181 SING N N 51 
A1EKR C19  H191 SING N N 52 
A1EKR C19  H192 SING N N 53 
A1EKR C29  H292 SING N N 54 
A1EKR C29  H291 SING N N 55 
A1EKR C31  H312 SING N N 56 
A1EKR C31  H311 SING N N 57 
A1EKR C32  H322 SING N N 58 
A1EKR C32  H321 SING N N 59 
A1EKR N26  H261 SING N N 60 
# 
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 
A1EKR InChI            InChI                1.06  "InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)" 
A1EKR InChIKey         InChI                1.06  JXVORTVTLKOYIT-UHFFFAOYSA-N                                                                                                                                                      
A1EKR SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1"                                                                                                                         
A1EKR SMILES           CACTVS               3.385 "CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1"                                                                                                                         
A1EKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1cccc(c1)Nc2ncc(c(n2)c3cc(sc3)C(=O)NN4CCOCC4)Cl"                                                                                                                         
A1EKR SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1cccc(c1)Nc2ncc(c(n2)c3cc(sc3)C(=O)NN4CCOCC4)Cl"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EKR 
_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        "4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-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 
A1EKR "Create component" 2025-01-25 PDBC 
A1EKR "Initial release"  2025-04-02 RCSB 
# 
