data_A1EMX
# 
_chem_comp.id                                    A1EMX 
_chem_comp.name                                  "2,4-dimethyl-3-[2-(2-methylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-11 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        330.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMX 
_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        9M6P 
_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 
A1EMX N3  N1  N 0 1 Y N N N N N 45.950 -10.016 -18.488 -0.448 -1.559 -1.381 N3  A1EMX 1  
A1EMX C4  C1  C 0 1 Y N N N N N 46.065 -11.330 -18.444 -1.698 -1.210 -1.171 C4  A1EMX 2  
A1EMX C5  C2  C 0 1 Y N N N N N 46.226 -12.021 -17.235 -2.025 -0.133 -0.343 C5  A1EMX 3  
A1EMX C6  C3  C 0 1 Y N N N N N 46.263 -11.273 -16.052 -1.002 0.584  0.273  C6  A1EMX 4  
A1EMX C7  C4  C 0 1 Y N N N N N 46.121 -8.795  -15.153 1.620  0.672  0.475  C7  A1EMX 5  
A1EMX C8  C5  C 0 1 Y N N N N N 45.960 -7.631  -15.836 2.552  -0.127 -0.101 C8  A1EMX 6  
A1EMX C10 C6  C 0 1 Y N N N N N 45.889 -6.272  -15.237 4.014  0.002  0.078  C10 A1EMX 7  
A1EMX N12 N2  N 0 1 Y N N N N N 45.754 -3.922  -15.471 5.866  1.086  1.020  N12 A1EMX 8  
A1EMX C13 C7  C 0 1 Y N N N N N 45.761 -3.791  -14.156 6.663  0.235  0.403  C13 A1EMX 9  
A1EMX C15 C8  C 0 1 Y N N N N N 45.891 -6.079  -13.842 4.898  -0.875 -0.562 C15 A1EMX 10 
A1EMX C17 C9  C 0 1 Y N N N N N 46.357 -13.511 -17.209 -3.444 0.241  -0.123 C17 A1EMX 11 
A1EMX C20 C10 C 0 1 Y N N N N N 46.611 -16.291 -17.157 -6.093 0.946  0.286  C20 A1EMX 12 
A1EMX C21 C11 C 0 1 Y N N N N N 45.372 -15.711 -16.930 -5.627 -0.281 0.737  C21 A1EMX 13 
A1EMX C22 C12 C 0 1 Y N N N N N 45.238 -14.322 -16.956 -4.303 -0.636 0.534  C22 A1EMX 14 
A1EMX C24 C13 C 0 1 N N N N N N 43.896 -13.677 -16.707 -3.795 -1.968 1.022  C24 A1EMX 15 
A1EMX C1  C14 C 0 1 Y N N N N N 46.134 -9.878  -16.135 0.315  0.188  0.029  C1  A1EMX 16 
A1EMX C2  C15 C 0 1 Y N N N N N 45.975 -9.267  -17.393 0.565  -0.910 -0.820 C2  A1EMX 17 
A1EMX N9  N3  N 0 1 Y N N N N N 45.875 -7.915  -17.183 1.928  -1.076 -0.879 N9  A1EMX 18 
A1EMX C11 C16 C 0 1 Y N N N N N 45.818 -5.119  -16.041 4.554  1.007  0.888  C11 A1EMX 19 
A1EMX N14 N4  N 0 1 Y N N N N N 45.827 -4.843  -13.356 6.197  -0.723 -0.374 N14 A1EMX 20 
A1EMX C16 C17 C 0 1 N N N N N N 45.690 -2.412  -13.551 8.153  0.367  0.585  C16 A1EMX 21 
A1EMX C18 C18 C 0 1 Y N N N N N 47.601 -14.121 -17.432 -3.918 1.474  -0.567 C18 A1EMX 22 
A1EMX C19 C19 C 0 1 Y N N N N N 47.718 -15.500 -17.402 -5.239 1.820  -0.361 C19 A1EMX 23 
A1EMX O23 O1  O 0 1 N N N N N N 44.313 -16.529 -16.690 -6.469 -1.133 1.378  O23 A1EMX 24 
A1EMX C25 C20 C 0 1 N N N N N N 48.831 -13.297 -17.712 -2.990 2.429  -1.272 C25 A1EMX 25 
A1EMX H1  H1  H 0 1 N N N N N N 46.034 -11.890 -19.367 -2.489 -1.768 -1.650 H1  A1EMX 26 
A1EMX H2  H2  H 0 1 N N N N N N 46.388 -11.759 -15.096 -1.221 1.422  0.918  H2  A1EMX 27 
A1EMX H3  H3  H 0 1 N N N N N N 46.221 -8.900  -14.083 1.806  1.504  1.138  H3  A1EMX 28 
A1EMX H4  H4  H 0 1 N N N N N N 45.944 -6.926  -13.174 4.523  -1.662 -1.199 H4  A1EMX 29 
A1EMX H5  H5  H 0 1 N N N N N N 46.712 -17.366 -17.142 -7.125 1.222  0.445  H5  A1EMX 30 
A1EMX H6  H6  H 0 1 N N N N N N 43.364 -13.557 -17.662 -3.420 -1.863 2.040  H6  A1EMX 31 
A1EMX H7  H7  H 0 1 N N N N N N 43.303 -14.314 -16.034 -4.608 -2.694 1.007  H7  A1EMX 32 
A1EMX H8  H8  H 0 1 N N N N N N 44.044 -12.691 -16.243 -2.990 -2.310 0.371  H8  A1EMX 33 
A1EMX H9  H9  H 0 1 N N N N N N 45.757 -7.232  -17.904 2.383  -1.761 -1.393 H9  A1EMX 34 
A1EMX H10 H10 H 0 1 N N N N N N 45.816 -5.208  -17.117 3.908  1.708  1.396  H10 A1EMX 35 
A1EMX H11 H11 H 0 1 N N N N N N 45.639 -1.661  -14.353 8.468  -0.231 1.440  H11 A1EMX 36 
A1EMX H12 H12 H 0 1 N N N N N N 44.793 -2.335  -12.919 8.661  0.014  -0.312 H12 A1EMX 37 
A1EMX H13 H13 H 0 1 N N N N N N 46.586 -2.234  -12.939 8.406  1.413  0.759  H13 A1EMX 38 
A1EMX H14 H14 H 0 1 N N N N N N 48.680 -15.961 -17.571 -5.605 2.776  -0.705 H14 A1EMX 39 
A1EMX H15 H15 H 0 1 N N N N N N 43.532 -16.005 -16.553 -6.930 -1.747 0.789  H15 A1EMX 40 
A1EMX H16 H16 H 0 1 N N N N N N 48.927 -13.137 -18.796 -2.515 3.081  -0.539 H16 A1EMX 41 
A1EMX H17 H17 H 0 1 N N N N N N 48.744 -12.325 -17.204 -2.226 1.865  -1.806 H17 A1EMX 42 
A1EMX H18 H18 H 0 1 N N N N N N 49.720 -13.827 -17.340 -3.559 3.032  -1.980 H18 A1EMX 43 
# 
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 
A1EMX N3  C4  DOUB Y N 1  
A1EMX N3  C2  SING Y N 2  
A1EMX C4  C5  SING Y N 3  
A1EMX C25 C18 SING N N 4  
A1EMX C18 C19 DOUB Y N 5  
A1EMX C18 C17 SING Y N 6  
A1EMX C19 C20 SING Y N 7  
A1EMX C2  N9  SING Y N 8  
A1EMX C2  C1  DOUB Y N 9  
A1EMX C5  C17 SING N N 10 
A1EMX C5  C6  DOUB Y N 11 
A1EMX C17 C22 DOUB Y N 12 
A1EMX N9  C8  SING Y N 13 
A1EMX C20 C21 DOUB Y N 14 
A1EMX C22 C21 SING Y N 15 
A1EMX C22 C24 SING N N 16 
A1EMX C21 O23 SING N N 17 
A1EMX C1  C6  SING Y N 18 
A1EMX C1  C7  SING Y N 19 
A1EMX C11 N12 DOUB Y N 20 
A1EMX C11 C10 SING Y N 21 
A1EMX C8  C10 SING N N 22 
A1EMX C8  C7  DOUB Y N 23 
A1EMX N12 C13 SING Y N 24 
A1EMX C10 C15 DOUB Y N 25 
A1EMX C13 C16 SING N N 26 
A1EMX C13 N14 DOUB Y N 27 
A1EMX C15 N14 SING Y N 28 
A1EMX C4  H1  SING N N 29 
A1EMX C6  H2  SING N N 30 
A1EMX C7  H3  SING N N 31 
A1EMX C15 H4  SING N N 32 
A1EMX C20 H5  SING N N 33 
A1EMX C24 H6  SING N N 34 
A1EMX C24 H7  SING N N 35 
A1EMX C24 H8  SING N N 36 
A1EMX N9  H9  SING N N 37 
A1EMX C11 H10 SING N N 38 
A1EMX C16 H11 SING N N 39 
A1EMX C16 H12 SING N N 40 
A1EMX C16 H13 SING N N 41 
A1EMX C19 H14 SING N N 42 
A1EMX O23 H15 SING N N 43 
A1EMX C25 H16 SING N N 44 
A1EMX C25 H17 SING N N 45 
A1EMX C25 H18 SING N N 46 
# 
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 
A1EMX InChI            InChI                1.06  "InChI=1S/C20H18N4O/c1-11-4-5-18(25)12(2)19(11)15-6-14-7-17(24-20(14)23-8-15)16-9-21-13(3)22-10-16/h4-10,25H,1-3H3,(H,23,24)" 
A1EMX InChIKey         InChI                1.06  CNUXOQDACVPLIG-UHFFFAOYSA-N                                                                                                   
A1EMX SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(O)c(C)c1c2cnc3[nH]c(cc3c2)c4cnc(C)nc4"                                                                                
A1EMX SMILES           CACTVS               3.385 "Cc1ccc(O)c(C)c1c2cnc3[nH]c(cc3c2)c4cnc(C)nc4"                                                                                
A1EMX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1c2cc3cc([nH]c3nc2)c4cnc(nc4)C)C)O"                                                                                
A1EMX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1c2cc3cc([nH]c3nc2)c4cnc(nc4)C)C)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EMX 
_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        "2,4-dimethyl-3-[2-(2-methylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMX "Create component" 2025-03-11 PDBC 
A1EMX "Initial release"  2025-11-05 RCSB 
# 
