data_A1EPF
# 
_chem_comp.id                                    A1EPF 
_chem_comp.name                                  "~{N}-[1-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinoxalin-5-yl]indol-6-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-18 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        509.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EPF 
_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        9UHI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EPF C1  C1  C 0 1 Y N N N N N -19.056 -30.603 15.025 -0.953 -3.868 0.526  C1  A1EPF 1  
A1EPF O1  O1  O 0 1 N N N N N N -28.596 -30.290 17.371 -9.160 1.942  0.703  O1  A1EPF 2  
A1EPF C2  C2  C 0 1 Y N N N N N -19.514 -31.781 14.456 -0.551 -2.637 -0.021 C2  A1EPF 3  
A1EPF C3  C3  C 0 1 Y N N N N N -17.563 -32.000 13.312 1.651  -3.221 0.267  C3  A1EPF 4  
A1EPF O2  O2  O 0 1 N N N N N N -16.439 -38.566 7.239  5.122  4.110  0.035  O2  A1EPF 5  
A1EPF C5  C4  C 0 1 Y N N N N N -20.884 -32.308 14.807 -1.573 -1.662 -0.471 C5  A1EPF 6  
A1EPF C6  C5  C 0 1 Y N N N N N -16.741 -32.660 12.406 3.035  -2.935 0.156  C6  A1EPF 7  
A1EPF C8  C6  C 0 1 Y N N N N N -21.422 -33.594 14.436 -1.328 -0.441 -1.131 C8  A1EPF 8  
A1EPF C9  C7  C 0 1 Y N N N N N -21.858 -31.706 15.588 -2.926 -1.786 -0.326 C9  A1EPF 9  
A1EPF C10 C8  C 0 1 N N N N N N -24.198 -32.313 16.388 -4.932 -0.412 -0.927 C10 A1EPF 10 
A1EPF N1  N1  N 0 1 Y N N N N N -18.783 -32.466 13.587 0.733  -2.343 -0.138 N1  A1EPF 11 
A1EPF C4  C9  C 0 1 Y N N N N N -17.116 -30.794 13.871 1.244  -4.459 0.823  C4  A1EPF 12 
A1EPF C11 C10 C 0 1 N N N N N N -25.328 -31.802 15.498 -5.215 0.949  -0.287 C11 A1EPF 13 
A1EPF C7  C11 C 0 1 Y N N N N N -17.095 -34.003 11.760 3.487  -1.648 -0.415 C7  A1EPF 14 
A1EPF C13 C12 C 0 1 N N N N N N -27.547 -30.821 18.141 -8.908 0.578  0.354  C13 A1EPF 15 
A1EPF C14 C13 C 0 1 N N N N N N -28.723 -30.978 16.153 -8.441 2.884  -0.098 C14 A1EPF 16 
A1EPF C15 C14 C 0 1 N N N N N N -27.370 -31.065 15.421 -6.940 2.619  0.037  C15 A1EPF 17 
A1EPF C16 C15 C 0 1 Y N N N N N -15.856 -30.268 13.535 2.217  -5.380 1.248  C16 A1EPF 18 
A1EPF C17 C16 C 0 1 Y N N N N N -15.020 -30.945 12.684 3.541  -5.082 1.126  C17 A1EPF 19 
A1EPF C19 C17 C 0 1 Y N N N N N -17.703 -35.077 12.369 4.184  -1.472 -1.567 C19 A1EPF 20 
A1EPF C20 C18 C 0 1 Y N N N N N -17.125 -35.740 10.209 3.867  0.597  -0.740 C20 A1EPF 21 
A1EPF N2  N2  N 0 1 Y N N N N N -17.853 -30.124 14.732 -0.061 -4.740 0.933  N2  A1EPF 22 
A1EPF C12 C19 C 0 1 N N N N N N -26.267 -30.938 17.304 -7.411 0.290  0.494  C12 A1EPF 23 
A1EPF C18 C20 C 0 1 Y N N N N N -15.483 -32.128 12.136 3.959  -3.871 0.588  C18 A1EPF 24 
A1EPF C21 C21 C 0 1 Y N N N N N -16.668 -34.348 10.375 3.264  -0.307 0.152  C21 A1EPF 25 
A1EPF C22 C22 C 0 1 Y N N N N N -16.935 -36.430 9.034  3.819  1.959  -0.467 C22 A1EPF 26 
A1EPF C23 C23 C 0 1 Y N N N N N -16.306 -35.726 8.019  3.180  2.408  0.676  C23 A1EPF 27 
A1EPF C24 C24 C 0 1 Y N N N N N -15.888 -34.382 8.132  2.576  1.505  1.549  C24 A1EPF 28 
A1EPF C25 C25 C 0 1 Y N N N N N -16.036 -33.667 9.323  2.620  0.163  1.295  C25 A1EPF 29 
A1EPF N4  N3  N 0 1 Y N N N N N -22.945 -32.564 15.656 -3.495 -0.691 -0.866 N4  A1EPF 30 
A1EPF C27 C26 C 0 1 N N N N N N -16.120 -37.715 6.442  4.172  4.571  0.632  C27 A1EPF 31 
A1EPF C28 C27 C 0 1 N N N N N N -15.770 -38.062 4.989  4.160  6.027  1.020  C28 A1EPF 32 
A1EPF C26 C28 C 0 1 N N N N N N -18.239 -37.336 11.673 5.146  0.420  -2.906 C26 A1EPF 33 
A1EPF C29 C29 C 0 1 N N N N N N -14.785 -39.237 4.988  5.453  6.692  0.545  C29 A1EPF 34 
A1EPF N3  N4  N 0 1 Y N N N N N -22.688 -33.698 14.938 -2.478 0.133  -1.362 N3  A1EPF 35 
A1EPF N5  N5  N 0 1 N N N N N N -26.453 -31.633 16.185 -6.656 1.229  -0.349 N5  A1EPF 36 
A1EPF N6  N6  N 0 1 Y N N N N N -17.703 -36.000 11.429 4.419  -0.142 -1.765 N6  A1EPF 37 
A1EPF N7  N7  N 0 1 N N N N N N -16.039 -36.306 6.728  3.128  3.780  0.949  N7  A1EPF 38 
A1EPF H1  H1  H 0 1 N N N N N N -19.688 -30.066 15.717 -2.005 -4.096 0.617  H1  A1EPF 39 
A1EPF H2  H2  H 0 1 N N N N N N -20.909 -34.349 13.858 -0.358 -0.049 -1.399 H2  A1EPF 40 
A1EPF H3  H3  H 0 1 N N N N N N -21.783 -30.738 16.061 -3.445 -2.612 0.137  H3  A1EPF 41 
A1EPF H4  H4  H 0 1 N N N N N N -24.002 -31.563 17.168 -5.476 -1.187 -0.387 H4  A1EPF 42 
A1EPF H5  H5  H 0 1 N N N N N N -24.522 -33.254 16.857 -5.256 -0.399 -1.968 H5  A1EPF 43 
A1EPF H6  H6  H 0 1 N N N N N N -25.507 -32.531 14.694 -4.891 0.936  0.753  H6  A1EPF 44 
A1EPF H7  H7  H 0 1 N N N N N N -25.029 -30.838 15.060 -4.671 1.724  -0.827 H7  A1EPF 45 
A1EPF H8  H8  H 0 1 N N N N N N -27.834 -31.819 18.503 -9.469 -0.078 1.020  H8  A1EPF 46 
A1EPF H9  H9  H 0 1 N N N N N N -27.358 -30.160 18.999 -9.219 0.403  -0.676 H9  A1EPF 47 
A1EPF H10 H10 H 0 1 N N N N N N -29.444 -30.447 15.514 -8.738 2.775  -1.141 H10 A1EPF 48 
A1EPF H11 H11 H 0 1 N N N N N N -29.090 -31.996 16.352 -8.665 3.895  0.241  H11 A1EPF 49 
A1EPF H12 H12 H 0 1 N N N N N N -27.494 -31.661 14.505 -6.390 3.297  -0.616 H12 A1EPF 50 
A1EPF H13 H13 H 0 1 N N N N N N -27.039 -30.050 15.156 -6.633 2.779  1.071  H13 A1EPF 51 
A1EPF H14 H14 H 0 1 N N N N N N -15.543 -29.322 13.951 1.914  -6.326 1.673  H14 A1EPF 52 
A1EPF H15 H15 H 0 1 N N N N N N -14.035 -30.568 12.450 4.278  -5.799 1.457  H15 A1EPF 53 
A1EPF H16 H16 H 0 1 N N N N N N -18.088 -35.146 13.376 4.504  -2.265 -2.227 H16 A1EPF 54 
A1EPF H17 H17 H 0 1 N N N N N N -25.496 -31.439 17.907 -7.112 0.413  1.535  H17 A1EPF 55 
A1EPF H18 H18 H 0 1 N N N N N N -25.925 -29.927 17.039 -7.206 -0.732 0.175  H18 A1EPF 56 
A1EPF H19 H19 H 0 1 N N N N N N -14.834 -32.668 11.463 5.015  -3.659 0.505  H19 A1EPF 57 
A1EPF H20 H20 H 0 1 N N N N N N -17.255 -37.454 8.910  4.280  2.664  -1.143 H20 A1EPF 58 
A1EPF H21 H21 H 0 1 N N N N N N -15.443 -33.895 7.277  2.081  1.868  2.437  H21 A1EPF 59 
A1EPF H22 H22 H 0 1 N N N N N N -15.685 -32.651 9.428  2.156  -0.532 1.980  H22 A1EPF 60 
A1EPF H23 H23 H 0 1 N N N N N N -15.308 -37.191 4.501  3.306  6.519  0.554  H23 A1EPF 61 
A1EPF H24 H24 H 0 1 N N N N N N -16.684 -38.344 4.445  4.083  6.114  2.104  H24 A1EPF 62 
A1EPF H25 H25 H 0 1 N N N N N N -18.664 -37.382 12.687 6.206  0.489  -2.664 H25 A1EPF 63 
A1EPF H26 H26 H 0 1 N N N N N N -19.025 -37.556 10.936 5.012  -0.224 -3.775 H26 A1EPF 64 
A1EPF H27 H27 H 0 1 N N N N N N -17.432 -38.077 11.580 4.759  1.415  -3.129 H27 A1EPF 65 
A1EPF H28 H28 H 0 1 N N N N N N -14.525 -39.497 3.951  6.307  6.200  1.010  H28 A1EPF 66 
A1EPF H29 H29 H 0 1 N N N N N N -13.874 -38.952 5.534  5.530  6.605  -0.539 H29 A1EPF 67 
A1EPF H30 H30 H 0 1 N N N N N N -15.250 -40.105 5.478  5.444  7.746  0.825  H30 A1EPF 68 
A1EPF H32 H32 H 0 1 N N N N N N -15.781 -35.691 5.983  2.340  4.162  1.367  H32 A1EPF 69 
# 
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 
A1EPF C29 C28 SING N N 1  
A1EPF C28 C27 SING N N 2  
A1EPF C27 N7  SING N N 3  
A1EPF C27 O2  DOUB N N 4  
A1EPF N7  C23 SING N N 5  
A1EPF C23 C24 DOUB Y N 6  
A1EPF C23 C22 SING Y N 7  
A1EPF C24 C25 SING Y N 8  
A1EPF C22 C20 DOUB Y N 9  
A1EPF C25 C21 DOUB Y N 10 
A1EPF C20 C21 SING Y N 11 
A1EPF C20 N6  SING Y N 12 
A1EPF C21 C7  SING Y N 13 
A1EPF N6  C26 SING N N 14 
A1EPF N6  C19 SING Y N 15 
A1EPF C7  C19 DOUB Y N 16 
A1EPF C7  C6  SING N N 17 
A1EPF C18 C6  DOUB Y N 18 
A1EPF C18 C17 SING Y N 19 
A1EPF C6  C3  SING Y N 20 
A1EPF C17 C16 DOUB Y N 21 
A1EPF C3  N1  DOUB Y N 22 
A1EPF C3  C4  SING Y N 23 
A1EPF C16 C4  SING Y N 24 
A1EPF N1  C2  SING Y N 25 
A1EPF C4  N2  DOUB Y N 26 
A1EPF C8  C5  SING Y N 27 
A1EPF C8  N3  DOUB Y N 28 
A1EPF C2  C5  SING N N 29 
A1EPF C2  C1  DOUB Y N 30 
A1EPF N2  C1  SING Y N 31 
A1EPF C5  C9  DOUB Y N 32 
A1EPF N3  N4  SING Y N 33 
A1EPF C15 C14 SING N N 34 
A1EPF C15 N5  SING N N 35 
A1EPF C11 N5  SING N N 36 
A1EPF C11 C10 SING N N 37 
A1EPF C9  N4  SING Y N 38 
A1EPF N4  C10 SING N N 39 
A1EPF C14 O1  SING N N 40 
A1EPF N5  C12 SING N N 41 
A1EPF C12 C13 SING N N 42 
A1EPF O1  C13 SING N N 43 
A1EPF C1  H1  SING N N 44 
A1EPF C8  H2  SING N N 45 
A1EPF C9  H3  SING N N 46 
A1EPF C10 H4  SING N N 47 
A1EPF C10 H5  SING N N 48 
A1EPF C11 H6  SING N N 49 
A1EPF C11 H7  SING N N 50 
A1EPF C13 H8  SING N N 51 
A1EPF C13 H9  SING N N 52 
A1EPF C14 H10 SING N N 53 
A1EPF C14 H11 SING N N 54 
A1EPF C15 H12 SING N N 55 
A1EPF C15 H13 SING N N 56 
A1EPF C16 H14 SING N N 57 
A1EPF C17 H15 SING N N 58 
A1EPF C19 H16 SING N N 59 
A1EPF C12 H17 SING N N 60 
A1EPF C12 H18 SING N N 61 
A1EPF C18 H19 SING N N 62 
A1EPF C22 H20 SING N N 63 
A1EPF C24 H21 SING N N 64 
A1EPF C25 H22 SING N N 65 
A1EPF C28 H23 SING N N 66 
A1EPF C28 H24 SING N N 67 
A1EPF C26 H25 SING N N 68 
A1EPF C26 H26 SING N N 69 
A1EPF C26 H27 SING N N 70 
A1EPF C29 H28 SING N N 71 
A1EPF C29 H29 SING N N 72 
A1EPF C29 H30 SING N N 73 
A1EPF N7  H32 SING N N 74 
# 
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 
A1EPF InChI            InChI                1.06  "InChI=1S/C29H31N7O2/c1-3-28(37)32-21-7-8-22-24(19-34(2)27(22)15-21)23-5-4-6-25-29(23)33-26(17-30-25)20-16-31-36(18-20)10-9-35-11-13-38-14-12-35/h4-8,15-19H,3,9-14H2,1-2H3,(H,32,37)" 
A1EPF InChIKey         InChI                1.06  MZNNPOZDHTXUDT-UHFFFAOYSA-N                                                                                                                                                            
A1EPF SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccc2c(c1)n(C)cc2c3cccc4ncc(nc34)c5cnn(CCN6CCOCC6)c5"                                                                                                                        
A1EPF SMILES           CACTVS               3.385 "CCC(=O)Nc1ccc2c(c1)n(C)cc2c3cccc4ncc(nc34)c5cnn(CCN6CCOCC6)c5"                                                                                                                        
A1EPF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc2c(c1)n(cc2c3cccc4c3nc(cn4)c5cnn(c5)CCN6CCOCC6)C"                                                                                                                        
A1EPF SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc2c(c1)n(cc2c3cccc4c3nc(cn4)c5cnn(c5)CCN6CCOCC6)C"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EPF 
_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        "~{N}-[1-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinoxalin-5-yl]indol-6-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EPF "Create component" 2025-04-18 PDBC 
A1EPF "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EPF 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C29 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
