data_A1IE0
# 
_chem_comp.id                                    A1IE0 
_chem_comp.name                                  "3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-18 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        501.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IE0 
_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        9FQS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IE0 N1  N1  N 0 1 Y N N N N N -2.736 -19.533 -8.079  -2.520 -1.477 4.150  N1  A1IE0 1  
A1IE0 N3  N2  N 0 1 N N N N N N 2.706  -14.070 -12.308 2.693  3.089  -1.269 N3  A1IE0 2  
A1IE0 C4  C1  C 0 1 N N N N N N 3.400  -20.631 -12.098 3.335  -1.324 -0.276 C4  A1IE0 3  
A1IE0 C5  C2  C 0 1 N N N N N N 3.927  -21.210 -13.205 3.976  -0.257 -1.126 C5  A1IE0 4  
A1IE0 C6  C3  C 0 1 N N N N N N 3.755  -20.744 -14.430 5.107  0.409  -0.341 C6  A1IE0 5  
A1IE0 C7  C4  C 0 1 N N N N N N 1.873  -20.162 -9.362  0.770  -2.530 0.837  C7  A1IE0 6  
A1IE0 C8  C5  C 0 1 N N N N N N 0.767  -19.707 -9.258  0.043  -1.993 1.587  C8  A1IE0 7  
A1IE0 C10 C6  C 0 1 Y N N N N N -1.524 -19.981 -8.422  -1.703 -2.079 3.309  C10 A1IE0 8  
A1IE0 C13 C7  C 0 1 Y N N N N N -0.853 -17.822 -9.257  -0.866 0.072  2.600  C13 A1IE0 9  
A1IE0 C15 C8  C 0 1 Y N N N N N 0.046  -15.485 -10.182 0.011  0.965  0.386  C15 A1IE0 10 
A1IE0 C17 C9  C 0 1 Y N N N N N -0.437 -14.858 -7.271  -2.188 2.206  -0.915 C17 A1IE0 11 
A1IE0 C20 C10 C 0 1 Y N N N N N -1.744 -12.487 -6.751  -4.274 0.573  -1.735 C20 A1IE0 12 
A1IE0 C21 C11 C 0 1 Y N N N N N -1.650 -12.927 -8.065  -3.079 0.007  -1.317 C21 A1IE0 13 
A1IE0 C22 C12 C 0 1 N N N N N N -1.454 -11.014 -9.473  -2.424 -1.950 -2.500 C22 A1IE0 14 
A1IE0 C24 C13 C 0 1 Y N N N N N 1.798  -16.369 -11.275 1.617  2.359  1.219  C24 A1IE0 15 
A1IE0 C26 C14 C 0 1 N N N N N N 3.065  -15.294 -13.028 3.540  3.189  -0.089 C26 A1IE0 16 
A1IE0 O2  O1  O 0 1 N N N N N N 1.262  -12.882 -11.077 0.900  2.207  -2.297 O2  A1IE0 17 
A1IE0 C27 C15 C 0 1 N N N N N N 1.661  -13.975 -11.466 1.524  2.404  -1.271 C27 A1IE0 18 
A1IE0 C23 C16 C 0 1 Y N N N N N 1.133  -15.190 -11.033 1.048  1.911  0.030  C23 A1IE0 19 
A1IE0 N2  N3  N 0 1 N N N N N N -0.891 -14.577 -9.674  -0.823 0.261  -0.483 N2  A1IE0 20 
A1IE0 C16 C17 C 0 1 Y N N N N N -0.981 -14.126 -8.335  -2.031 0.826  -0.905 C16 A1IE0 21 
A1IE0 O1  O2  O 0 1 N N N N N N -2.171 -12.186 -9.091  -2.931 -1.346 -1.309 O1  A1IE0 22 
A1IE0 F   F1  F 0 1 N N N N N N -2.431 -11.366 -6.503  -5.294 -0.218 -2.134 F   A1IE0 23 
A1IE0 C19 C18 C 0 1 Y N N N N N -1.256 -13.225 -5.705  -4.424 1.950  -1.737 C19 A1IE0 24 
A1IE0 C18 C19 C 0 1 Y N N N N N -0.632 -14.426 -5.971  -3.383 2.763  -1.328 C18 A1IE0 25 
A1IE0 C25 C20 C 0 1 N N N N N N 3.036  -16.482 -12.087 2.744  3.354  1.206  C25 A1IE0 26 
A1IE0 N4  N4  N 0 1 Y N N N N N 1.124  -17.397 -10.711 1.001  1.759  2.237  N4  A1IE0 27 
A1IE0 C14 C21 C 0 1 Y N N N N N 0.086  -16.915 -9.944  0.019  0.904  1.769  C14 A1IE0 28 
A1IE0 C12 C22 C 0 1 Y N N N N N -2.136 -17.376 -8.928  -1.756 0.654  3.512  C12 A1IE0 29 
A1IE0 C11 C23 C 0 1 Y N N N N N -3.032 -18.262 -8.368  -2.567 -0.162 4.270  C11 A1IE0 30 
A1IE0 C9  C24 C 0 1 Y N N N N N -0.563 -19.191 -9.051  -0.845 -1.339 2.500  C9  A1IE0 31 
A1IE0 C   C25 C 0 1 N N R N N N 3.310  -20.424 -9.608  1.683  -3.202 -0.102 C   A1IE0 32 
A1IE0 N   N5  N 0 1 N N N N N N 3.630  -21.123 -10.854 2.476  -2.202 -0.831 N   A1IE0 33 
A1IE0 O   O3  O 0 1 N N N N N N 2.739  -19.609 -12.220 3.593  -1.393 0.907  O   A1IE0 34 
A1IE0 C3  C26 C 0 1 N N N N N N 4.410  -22.342 -10.588 2.175  -2.318 -2.270 C3  A1IE0 35 
A1IE0 C2  C27 C 0 1 N N N N N N 4.050  -22.647 -9.154  1.676  -3.773 -2.455 C2  A1IE0 36 
A1IE0 C1  C28 C 0 1 N N N N N N 3.943  -21.285 -8.517  0.869  -3.993 -1.148 C1  A1IE0 37 
A1IE0 H25 H1  H 0 1 N N N N N N 3.271  -13.257 -12.451 2.974  3.533  -2.084 H25 A1IE0 38 
A1IE0 H8  H2  H 0 1 N N N N N N 5.015  -21.231 -13.043 4.380  -0.709 -2.033 H8  A1IE0 39 
A1IE0 H9  H3  H 0 1 N N N N N N 4.282  -21.391 -15.146 4.697  0.894  0.545  H9  A1IE0 40 
A1IE0 H10 H4  H 0 1 N N N N N N 2.681  -20.730 -14.670 5.834  -0.345 -0.039 H10 A1IE0 41 
A1IE0 H11 H5  H 0 1 N N N N N N -1.277 -21.009 -8.200  -1.700 -3.157 3.246  H11 A1IE0 42 
A1IE0 H15 H6  H 0 1 N N N N N N 0.132  -15.755 -7.465  -1.377 2.843  -0.596 H15 A1IE0 43 
A1IE0 H19 H7  H 0 1 N N N N N N -1.978 -10.517 -10.302 -2.356 -3.029 -2.359 H19 A1IE0 44 
A1IE0 H20 H8  H 0 1 N N N N N N -1.390 -10.328 -8.616  -3.095 -1.734 -3.332 H20 A1IE0 45 
A1IE0 H18 H9  H 0 1 N N N N N N -0.440 -11.293 -9.795  -1.434 -1.549 -2.718 H18 A1IE0 46 
A1IE0 H23 H10 H 0 1 N N N N N N 2.347  -15.459 -13.844 4.148  2.287  -0.015 H23 A1IE0 47 
A1IE0 H24 H11 H 0 1 N N N N N N 4.077  -15.186 -13.446 4.203  4.047  -0.205 H24 A1IE0 48 
A1IE0 H14 H12 H 0 1 N N N N N N -1.562 -14.212 -10.320 -0.565 -0.621 -0.795 H14 A1IE0 49 
A1IE0 H17 H13 H 0 1 N N N N N N -1.358 -12.872 -4.689  -5.356 2.389  -2.061 H17 A1IE0 50 
A1IE0 H16 H14 H 0 1 N N N N N N -0.290 -15.040 -5.151  -3.505 3.836  -1.331 H16 A1IE0 51 
A1IE0 H21 H15 H 0 1 N N N N N N 3.025  -17.419 -12.663 2.332  4.362  1.257  H21 A1IE0 52 
A1IE0 H22 H16 H 0 1 N N N N N N 3.919  -16.465 -11.432 3.398  3.181  2.061  H22 A1IE0 53 
A1IE0 H1  H17 H 0 1 N N N N N N 1.346  -18.364 -10.833 1.211  1.901  3.173  H1  A1IE0 54 
A1IE0 H13 H18 H 0 1 N N N N N N -2.422 -16.351 -9.110  -1.805 1.727  3.620  H13 A1IE0 55 
A1IE0 H12 H19 H 0 1 N N N N N N -4.029 -17.909 -8.151  -3.255 0.281  4.975  H12 A1IE0 56 
A1IE0 H   H20 H 0 1 N N N N N N 3.836  -19.458 -9.611  2.345  -3.875 0.443  H   A1IE0 57 
A1IE0 H6  H21 H 0 1 N N N N N N 4.109  -23.161 -11.257 1.396  -1.610 -2.553 H6  A1IE0 58 
A1IE0 H7  H22 H 0 1 N N N N N N 5.489  -22.157 -10.697 3.076  -2.148 -2.860 H7  A1IE0 59 
A1IE0 H5  H23 H 0 1 N N N N N N 3.092  -23.184 -9.096  1.032  -3.856 -3.330 H5  A1IE0 60 
A1IE0 H4  H24 H 0 1 N N N N N N 4.836  -23.246 -8.671  2.513  -4.468 -2.520 H4  A1IE0 61 
A1IE0 H2  H25 H 0 1 N N N N N N 4.937  -20.902 -8.242  0.835  -5.052 -0.890 H2  A1IE0 62 
A1IE0 H3  H26 H 0 1 N N N N N N 3.303  -21.319 -7.623  -0.137 -3.586 -1.242 H3  A1IE0 63 
A1IE0 H26 H27 H 0 1 N N N N N N 3.538  -22.239 -13.219 3.230  0.490  -1.394 H26 A1IE0 64 
A1IE0 H27 H28 H 0 1 N N N N N N 4.158  -19.723 -14.494 5.596  1.154  -0.969 H27 A1IE0 65 
# 
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 
A1IE0 O2  C27 DOUB N N 1  
A1IE0 C27 C23 SING N N 2  
A1IE0 C27 N3  SING N N 3  
A1IE0 C23 C15 SING Y N 4  
A1IE0 C23 C24 DOUB Y N 5  
A1IE0 C15 N2  SING N N 6  
A1IE0 C15 C14 DOUB Y N 7  
A1IE0 N2  C16 SING N N 8  
A1IE0 C16 C21 DOUB Y N 9  
A1IE0 C16 C17 SING Y N 10 
A1IE0 C21 O1  SING N N 11 
A1IE0 C21 C20 SING Y N 12 
A1IE0 O1  C22 SING N N 13 
A1IE0 C20 F   SING N N 14 
A1IE0 C20 C19 DOUB Y N 15 
A1IE0 C19 C18 SING Y N 16 
A1IE0 C18 C17 DOUB Y N 17 
A1IE0 N3  C26 SING N N 18 
A1IE0 C26 C25 SING N N 19 
A1IE0 C25 C24 SING N N 20 
A1IE0 C24 N4  SING Y N 21 
A1IE0 N4  C14 SING Y N 22 
A1IE0 C14 C13 SING N N 23 
A1IE0 C13 C12 DOUB Y N 24 
A1IE0 C13 C9  SING Y N 25 
A1IE0 C12 C11 SING Y N 26 
A1IE0 C11 N1  DOUB Y N 27 
A1IE0 N1  C10 SING Y N 28 
A1IE0 C10 C9  DOUB Y N 29 
A1IE0 C9  C8  SING N N 30 
A1IE0 C8  C7  TRIP N N 31 
A1IE0 C7  C   SING N N 32 
A1IE0 C   N   SING N N 33 
A1IE0 C   C1  SING N N 34 
A1IE0 N   C4  SING N N 35 
A1IE0 N   C3  SING N N 36 
A1IE0 C4  C5  SING N N 37 
A1IE0 C4  O   DOUB N N 38 
A1IE0 C5  C6  SING N N 39 
A1IE0 C3  C2  SING N N 40 
A1IE0 C2  C1  SING N N 41 
A1IE0 N3  H25 SING N N 42 
A1IE0 C5  H8  SING N N 43 
A1IE0 C6  H9  SING N N 44 
A1IE0 C6  H10 SING N N 45 
A1IE0 C10 H11 SING N N 46 
A1IE0 C17 H15 SING N N 47 
A1IE0 C22 H19 SING N N 48 
A1IE0 C22 H20 SING N N 49 
A1IE0 C22 H18 SING N N 50 
A1IE0 C26 H23 SING N N 51 
A1IE0 C26 H24 SING N N 52 
A1IE0 N2  H14 SING N N 53 
A1IE0 C19 H17 SING N N 54 
A1IE0 C18 H16 SING N N 55 
A1IE0 C25 H21 SING N N 56 
A1IE0 C25 H22 SING N N 57 
A1IE0 N4  H1  SING N N 58 
A1IE0 C12 H13 SING N N 59 
A1IE0 C11 H12 SING N N 60 
A1IE0 C   H   SING N N 61 
A1IE0 C3  H6  SING N N 62 
A1IE0 C3  H7  SING N N 63 
A1IE0 C2  H5  SING N N 64 
A1IE0 C2  H4  SING N N 65 
A1IE0 C1  H2  SING N N 66 
A1IE0 C1  H3  SING N N 67 
A1IE0 C5  H26 SING N N 68 
A1IE0 C6  H27 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 
A1IE0 InChI            InChI                1.06  "InChI=1S/C28H28FN5O3/c1-3-23(35)34-15-5-6-18(34)10-9-17-16-30-13-11-19(17)25-26(24-21(32-25)12-14-31-28(24)36)33-22-8-4-7-20(29)27(22)37-2/h4,7-8,11,13,16,18,32-33H,3,5-6,12,14-15H2,1-2H3,(H,31,36)/t18-/m1/s1" 
A1IE0 InChIKey         InChI                1.06  RMGWIEVFJYKRPS-GOSISDBHSA-N                                                                                                                                                                                        
A1IE0 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC"                                                                                                                                                 
A1IE0 SMILES           CACTVS               3.385 "CCC(=O)N1CCC[CH]1C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC"                                                                                                                                                   
A1IE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F"                                                                                                                                               
A1IE0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCCC1C#Cc2cnccc2c3c(c4c([nH]3)CCNC4=O)Nc5cccc(c5OC)F"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IE0 
_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        "3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2~{R})-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IE0 
_pdbx_chem_comp_synonyms.name         "3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form)" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IE0 
_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               C6 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IE0 "Create component"     2024-06-18 PDBE 
A1IE0 "Modify PCM"           2024-09-27 PDBE 
A1IE0 "Modify aromatic_flag" 2025-01-21 PDBE 
A1IE0 "Initial release"      2025-01-29 RCSB 
# 
