data_A1EPE
# 
_chem_comp.id                                    A1EPE 
_chem_comp.name                                  "~{N}-[1-methyl-3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5~{H}-pyrrolo[2,3-b]pyrazin-7-yl]indol-6-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 N8 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                        498.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EPE 
_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        9UHC 
_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 
A1EPE C1  C1  C 0 1 Y N N N N N -19.231 -30.564 15.344 -1.576 -3.548 0.702  C1  A1EPE 1  
A1EPE O1  O1  O 0 1 N N N N N N -28.857 -30.456 17.760 -9.625 2.485  0.715  O1  A1EPE 2  
A1EPE C2  C2  C 0 1 Y N N N N N -19.699 -31.790 14.753 -1.168 -2.378 0.054  C2  A1EPE 3  
A1EPE C3  C3  C 0 1 Y N N N N N -17.766 -32.108 13.643 1.025  -3.004 0.316  C3  A1EPE 4  
A1EPE O2  O2  O 0 1 N N N N N N -14.262 -38.043 7.714  6.793  2.905  0.043  O2  A1EPE 5  
A1EPE C5  C4  C 0 1 Y N N N N N -21.088 -32.271 15.108 -2.181 -1.410 -0.435 C5  A1EPE 6  
A1EPE C6  C5  C 0 1 Y N N N N N -16.645 -32.548 12.822 2.494  -3.050 0.289  C6  A1EPE 7  
A1EPE C8  C6  C 0 1 Y N N N N N -17.482 -34.891 12.471 4.228  -2.199 -1.353 C8  A1EPE 8  
A1EPE C9  C7  C 0 1 Y N N N N N -16.329 -35.460 10.459 4.536  -0.071 -0.686 C9  A1EPE 9  
A1EPE C10 C8  C 0 1 Y N N N N N -15.994 -34.088 10.873 3.577  -0.645 0.166  C10 A1EPE 10 
A1EPE N1  N1  N 0 1 Y N N N N N -18.967 -32.562 13.894 0.124  -2.133 -0.125 N1  A1EPE 11 
A1EPE C4  C9  C 0 1 Y N N N N N -17.252 -30.828 14.223 0.610  -4.179 0.974  C4  A1EPE 12 
A1EPE C11 C10 C 0 1 Y N N N N N -16.746 -33.905 12.037 3.402  -2.032 -0.294 C11 A1EPE 13 
A1EPE C7  C11 C 0 1 Y N N N N N -15.544 -31.781 12.829 2.859  -4.203 0.901  C7  A1EPE 14 
A1EPE C13 C12 C 0 1 Y N N N N N -14.922 -35.297 8.577  4.344  1.988  0.533  C13 A1EPE 15 
A1EPE C14 C13 C 0 1 Y N N N N N -14.602 -33.963 8.892  3.395  1.409  1.373  C14 A1EPE 16 
A1EPE C15 C14 C 0 1 Y N N N N N -15.131 -33.358 10.062 3.014  0.110  1.195  C15 A1EPE 17 
A1EPE C16 C15 C 0 1 N N N N N N -17.850 -37.247 11.488 5.897  -0.847 -2.662 C16 A1EPE 18 
A1EPE C17 C16 C 0 1 N N N N N N -14.125 -37.129 6.974  5.997  3.699  0.497  C17 A1EPE 19 
A1EPE C19 C17 C 0 1 Y N N N N N -22.030 -31.580 15.863 -3.529 -1.485 -0.237 C19 A1EPE 20 
A1EPE C20 C18 C 0 1 N N N N N N -24.350 -32.104 16.705 -5.519 -0.102 -0.873 C20 A1EPE 21 
A1EPE N2  N2  N 0 1 Y N N N N N -17.964 -30.101 15.034 -0.685 -4.412 1.146  N2  A1EPE 22 
A1EPE C12 C19 C 0 1 Y N N N N N -15.816 -36.071 9.315  4.915  1.254  -0.493 C12 A1EPE 23 
A1EPE C18 C20 C 0 1 Y N N N N N -21.638 -33.577 14.816 -1.925 -0.244 -1.182 C18 A1EPE 24 
A1EPE C21 C21 C 0 1 N N N N N N -25.577 -31.852 15.805 -5.744 1.310  -0.328 C21 A1EPE 25 
A1EPE C22 C22 C 0 1 N N N N N N -27.723 -31.625 15.934 -7.412 3.047  -0.073 C22 A1EPE 26 
A1EPE C23 C23 C 0 1 N N N N N N -28.973 -31.564 16.872 -8.911 3.344  -0.178 C23 A1EPE 27 
A1EPE C24 C24 C 0 1 N N N N N N -27.616 -30.499 18.452 -9.421 1.093  0.461  C24 A1EPE 28 
A1EPE C25 C25 C 0 1 N N N N N N -26.442 -30.649 17.443 -7.928 0.773  0.572  C25 A1EPE 29 
A1EPE N4  N3  N 0 1 Y N N N N N -17.275 -35.883 11.536 4.912  -1.036 -1.594 N4  A1EPE 30 
A1EPE C27 C26 C 0 1 N N N N N N -13.195 -38.687 5.409  7.912  5.275  0.455  C27 A1EPE 31 
A1EPE C26 C27 C 0 1 N N N N N N -13.618 -37.266 5.518  6.432  5.109  0.805  C26 A1EPE 32 
A1EPE N3  N4  N 0 1 Y N N N N N -15.904 -30.782 13.647 1.744  -4.881 1.313  N3  A1EPE 33 
A1EPE N5  N5  N 0 1 N N N N N N -14.364 -35.792 7.319  4.724  3.321  0.727  N5  A1EPE 34 
A1EPE N6  N6  N 0 1 Y N N N N N -22.892 -33.601 15.327 -3.068 0.343  -1.421 N6  A1EPE 35 
A1EPE N7  N7  N 0 1 Y N N N N N -23.124 -32.430 15.974 -4.089 -0.417 -0.839 N7  A1EPE 36 
A1EPE N8  N8  N 0 1 N N N N N N -26.616 -31.694 16.624 -7.179 1.625  -0.363 N8  A1EPE 37 
A1EPE H1  H1  H 0 1 N N N N N N -19.863 -30.010 16.023 -2.629 -3.742 0.845  H1  A1EPE 38 
A1EPE H2  H2  H 0 1 N N N N N N -18.105 -34.923 13.353 4.336  -3.112 -1.920 H2  A1EPE 39 
A1EPE H3  H3  H 0 1 N N N N N N -14.609 -31.930 12.310 3.876  -4.535 1.045  H3  A1EPE 40 
A1EPE H4  H4  H 0 1 N N N N N N -13.952 -33.398 8.241  2.957  1.992  2.170  H4  A1EPE 41 
A1EPE H5  H5  H 0 1 N N N N N N -14.867 -32.343 10.320 2.277  -0.332 1.849  H5  A1EPE 42 
A1EPE H6  H6  H 0 1 N N N N N N -18.520 -37.394 12.348 6.889  -1.106 -2.292 H6  A1EPE 43 
A1EPE H7  H7  H 0 1 N N N N N N -18.419 -37.372 10.555 5.645  -1.489 -3.506 H7  A1EPE 44 
A1EPE H8  H8  H 0 1 N N N N N N -17.038 -37.988 11.525 5.890  0.195  -2.982 H8  A1EPE 45 
A1EPE H9  H9  H 0 1 N N N N N N -21.932 -30.588 16.277 -4.053 -2.260 0.303  H9  A1EPE 46 
A1EPE H10 H10 H 0 1 N N N N N N -24.166 -31.197 17.299 -6.064 -0.820 -0.259 H10 A1EPE 47 
A1EPE H11 H11 H 0 1 N N N N N N -24.583 -32.942 17.378 -5.879 -0.157 -1.900 H11 A1EPE 48 
A1EPE H12 H12 H 0 1 N N N N N N -16.092 -37.073 9.022  5.650  1.708  -1.141 H12 A1EPE 49 
A1EPE H13 H13 H 0 1 N N N N N N -21.143 -34.380 14.290 -0.954 0.105  -1.501 H13 A1EPE 50 
A1EPE H14 H14 H 0 1 N N N N N N -25.744 -32.712 15.139 -5.385 1.364  0.699  H14 A1EPE 51 
A1EPE H15 H15 H 0 1 N N N N N N -25.427 -30.945 15.201 -5.200 2.027  -0.942 H15 A1EPE 52 
A1EPE H16 H16 H 0 1 N N N N N N -27.700 -30.721 15.308 -6.869 3.659  -0.793 H16 A1EPE 53 
A1EPE H17 H17 H 0 1 N N N N N N -27.801 -32.514 15.291 -7.066 3.275  0.935  H17 A1EPE 54 
A1EPE H18 H18 H 0 1 N N N N N N -29.882 -31.450 16.263 -9.246 3.167  -1.200 H18 A1EPE 55 
A1EPE H19 H19 H 0 1 N N N N N N -29.037 -32.494 17.455 -9.095 4.384  0.091  H19 A1EPE 56 
A1EPE H20 H20 H 0 1 N N N N N N -27.614 -31.356 19.141 -9.975 0.504  1.193  H20 A1EPE 57 
A1EPE H21 H21 H 0 1 N N N N N N -27.487 -29.568 19.024 -9.772 0.850  -0.542 H21 A1EPE 58 
A1EPE H22 H22 H 0 1 N N N N N N -25.507 -30.790 18.005 -7.589 0.965  1.591  H22 A1EPE 59 
A1EPE H23 H23 H 0 1 N N N N N N -26.373 -29.732 16.839 -7.761 -0.275 0.325  H23 A1EPE 60 
A1EPE H24 H24 H 0 1 N N N N N N -12.815 -38.880 4.395  8.226  6.294  0.678  H24 A1EPE 61 
A1EPE H25 H25 H 0 1 N N N N N N -12.401 -38.890 6.143  8.505  4.575  1.044  H25 A1EPE 62 
A1EPE H26 H26 H 0 1 N N N N N N -14.056 -39.342 5.609  8.059  5.073  -0.606 H26 A1EPE 63 
A1EPE H27 H27 H 0 1 N N N N N N -12.768 -36.591 5.336  5.839  5.809  0.216  H27 A1EPE 64 
A1EPE H28 H28 H 0 1 N N N N N N -14.423 -37.043 4.802  6.285  5.311  1.866  H28 A1EPE 65 
A1EPE H29 H29 H 0 1 N N N N N N -15.276 -30.032 13.857 1.752  -5.733 1.776  H29 A1EPE 66 
A1EPE H30 H30 H 0 1 N N N N N N -14.128 -35.104 6.633  4.072  3.972  1.028  H30 A1EPE 67 
# 
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 
A1EPE C27 C26 SING N N 1  
A1EPE C26 C17 SING N N 2  
A1EPE C17 N5  SING N N 3  
A1EPE C17 O2  DOUB N N 4  
A1EPE N5  C13 SING N N 5  
A1EPE C13 C14 DOUB Y N 6  
A1EPE C13 C12 SING Y N 7  
A1EPE C14 C15 SING Y N 8  
A1EPE C12 C9  DOUB Y N 9  
A1EPE C15 C10 DOUB Y N 10 
A1EPE C9  C10 SING Y N 11 
A1EPE C9  N4  SING Y N 12 
A1EPE C10 C11 SING Y N 13 
A1EPE C16 N4  SING N N 14 
A1EPE N4  C8  SING Y N 15 
A1EPE C11 C8  DOUB Y N 16 
A1EPE C11 C6  SING N N 17 
A1EPE C6  C7  DOUB Y N 18 
A1EPE C6  C3  SING Y N 19 
A1EPE C7  N3  SING Y N 20 
A1EPE C3  N1  DOUB Y N 21 
A1EPE C3  C4  SING Y N 22 
A1EPE N3  C4  SING Y N 23 
A1EPE N1  C2  SING Y N 24 
A1EPE C4  N2  DOUB Y N 25 
A1EPE C2  C5  SING N N 26 
A1EPE C2  C1  DOUB Y N 27 
A1EPE C18 C5  SING Y N 28 
A1EPE C18 N6  DOUB Y N 29 
A1EPE N2  C1  SING Y N 30 
A1EPE C5  C19 DOUB Y N 31 
A1EPE N6  N7  SING Y N 32 
A1EPE C21 N8  SING N N 33 
A1EPE C21 C20 SING N N 34 
A1EPE C19 N7  SING Y N 35 
A1EPE C22 N8  SING N N 36 
A1EPE C22 C23 SING N N 37 
A1EPE N7  C20 SING N N 38 
A1EPE N8  C25 SING N N 39 
A1EPE C23 O1  SING N N 40 
A1EPE C25 C24 SING N N 41 
A1EPE O1  C24 SING N N 42 
A1EPE C1  H1  SING N N 43 
A1EPE C8  H2  SING N N 44 
A1EPE C7  H3  SING N N 45 
A1EPE C14 H4  SING N N 46 
A1EPE C15 H5  SING N N 47 
A1EPE C16 H6  SING N N 48 
A1EPE C16 H7  SING N N 49 
A1EPE C16 H8  SING N N 50 
A1EPE C19 H9  SING N N 51 
A1EPE C20 H10 SING N N 52 
A1EPE C20 H11 SING N N 53 
A1EPE C12 H12 SING N N 54 
A1EPE C18 H13 SING N N 55 
A1EPE C21 H14 SING N N 56 
A1EPE C21 H15 SING N N 57 
A1EPE C22 H16 SING N N 58 
A1EPE C22 H17 SING N N 59 
A1EPE C23 H18 SING N N 60 
A1EPE C23 H19 SING N N 61 
A1EPE C24 H20 SING N N 62 
A1EPE C24 H21 SING N N 63 
A1EPE C25 H22 SING N N 64 
A1EPE C25 H23 SING N N 65 
A1EPE C27 H24 SING N N 66 
A1EPE C27 H25 SING N N 67 
A1EPE C27 H26 SING N N 68 
A1EPE C26 H27 SING N N 69 
A1EPE C26 H28 SING N N 70 
A1EPE N3  H29 SING N N 71 
A1EPE N5  H30 SING N N 72 
# 
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 
A1EPE InChI            InChI                1.06  "InChI=1S/C27H30N8O2/c1-3-25(36)31-19-4-5-20-22(17-33(2)24(20)12-19)21-14-28-27-26(21)32-23(15-29-27)18-13-30-35(16-18)7-6-34-8-10-37-11-9-34/h4-5,12-17H,3,6-11H2,1-2H3,(H,28,29)(H,31,36)" 
A1EPE InChIKey         InChI                1.06  DBNYONJTINHFCI-UHFFFAOYSA-N                                                                                                                                                                  
A1EPE SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1ccc2c(c1)n(C)cc2c3c[nH]c4ncc(nc34)c5cnn(CCN6CCOCC6)c5"                                                                                                                            
A1EPE SMILES           CACTVS               3.385 "CCC(=O)Nc1ccc2c(c1)n(C)cc2c3c[nH]c4ncc(nc34)c5cnn(CCN6CCOCC6)c5"                                                                                                                            
A1EPE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc2c(c1)n(cc2c3c[nH]c4c3nc(cn4)c5cnn(c5)CCN6CCOCC6)C"                                                                                                                            
A1EPE SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1ccc2c(c1)n(cc2c3c[nH]c4c3nc(cn4)c5cnn(c5)CCN6CCOCC6)C"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EPE 
_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-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5~{H}-pyrrolo[2,3-b]pyrazin-7-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 
A1EPE "Create component" 2025-04-18 PDBC 
A1EPE "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EPE 
_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               C27 
_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      ? 
# 
