data_A1IYH
# 
_chem_comp.id                                    A1IYH 
_chem_comp.name                                  "3-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13),11-pentaen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H23 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        510.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYH 
_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        9HVX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IYH C11 C1  C 0 1 N N N N N N 28.067 53.292 33.810 2.108  -0.379 2.357  C11 A1IYH 1  
A1IYH C15 C2  C 0 1 Y N N N N N 25.350 50.804 32.941 0.143  -2.263 -0.017 C15 A1IYH 2  
A1IYH C01 C3  C 0 1 N N N N N N 31.242 48.018 28.873 2.697  4.255  0.021  C01 A1IYH 3  
A1IYH C02 C4  C 0 1 N N N N N N 29.870 48.322 29.397 3.626  3.770  -1.094 C02 A1IYH 4  
A1IYH C03 C5  C 0 1 N N N N N N 29.757 49.795 29.789 4.675  2.823  -0.503 C03 A1IYH 5  
A1IYH C05 C6  C 0 1 N N N N N N 31.883 49.438 30.874 3.003  2.103  1.251  C05 A1IYH 6  
A1IYH C06 C7  C 0 1 N N N N N N 32.230 49.044 29.427 1.973  3.058  0.641  C06 A1IYH 7  
A1IYH C07 C8  C 0 1 N N N N N N 30.497 51.341 31.788 4.250  0.453  -0.060 C07 A1IYH 8  
A1IYH C10 C9  C 0 1 N N N N N N 29.315 53.259 32.875 3.379  -0.147 2.026  C10 A1IYH 9  
A1IYH C13 C10 C 0 1 Y N N N N N 26.088 52.002 34.700 -0.175 -0.697 1.596  C13 A1IYH 10 
A1IYH C14 C11 C 0 1 Y N N N N N 25.101 51.109 34.356 -0.863 -1.495 0.737  C14 A1IYH 11 
A1IYH C16 C12 C 0 1 Y N N N N N 24.724 49.972 32.009 0.052  -3.230 -1.016 C16 A1IYH 12 
A1IYH C17 C13 C 0 1 Y N N N N N 25.272 49.930 30.745 1.202  -3.750 -1.573 C17 A1IYH 13 
A1IYH C18 C14 C 0 1 Y N N N N N 26.377 50.649 30.323 2.443  -3.306 -1.136 C18 A1IYH 14 
A1IYH C19 C15 C 0 1 Y N N N N N 26.981 51.480 31.273 2.547  -2.364 -0.137 C19 A1IYH 15 
A1IYH C20 C16 C 0 1 Y N N N N N 26.471 51.524 32.513 1.396  -1.842 0.461  C20 A1IYH 16 
A1IYH C21 C17 C 0 1 N N N N N N 28.131 52.251 30.949 3.878  -1.884 0.315  C21 A1IYH 17 
A1IYH C23 C18 C 0 1 N N N N N N 24.129 50.564 35.246 -2.326 -1.576 0.589  C23 A1IYH 18 
A1IYH C24 C19 C 0 1 N N N N N N 23.547 49.336 35.339 -3.160 -0.645 -0.036 C24 A1IYH 19 
A1IYH C25 C20 C 0 1 N N N N N N 22.661 49.317 36.515 -4.531 -1.185 0.082  C25 A1IYH 20 
A1IYH C28 C21 C 0 1 N N N N N N 23.679 51.378 36.387 -3.206 -2.656 1.065  C28 A1IYH 21 
A1IYH C30 C22 C 0 1 Y N N N N N 23.669 48.154 34.503 -2.758 0.607  -0.677 C30 A1IYH 22 
A1IYH C31 C23 C 0 1 Y N N N N N 22.676 47.269 34.034 -1.889 0.750  -1.750 C31 A1IYH 23 
A1IYH C33 C24 C 0 1 Y N N N N N 24.583 46.488 33.173 -2.547 2.745  -1.195 C33 A1IYH 24 
A1IYH C35 C25 C 0 1 Y N N N N N 26.243 48.052 34.035 -4.014 2.345  0.627  C35 A1IYH 25 
A1IYH C36 C26 C 0 1 Y N N N N N 27.234 47.364 33.393 -4.248 3.670  0.754  C36 A1IYH 26 
A1IYH C37 C27 C 0 1 Y N N N N N 26.942 46.208 32.612 -3.624 4.583  -0.108 C37 A1IYH 27 
A1IYH C38 C28 C 0 1 Y N N N N N 25.647 45.783 32.500 -2.782 4.126  -1.079 C38 A1IYH 28 
A1IYH F22 F1  F 0 1 N N N N N N 24.646 49.130 29.825 1.121  -4.689 -2.541 F22 A1IYH 29 
A1IYH N04 N1  N 0 1 N N N N N N 30.725 50.266 30.915 3.986  1.745  0.219  N04 A1IYH 30 
A1IYH N09 N2  N 0 1 N N N N N N 29.328 52.237 31.873 3.830  -0.516 0.777  N09 A1IYH 31 
A1IYH N12 N3  N 0 1 Y N N N N N 26.913 52.278 33.612 1.172  -0.938 1.483  N12 A1IYH 32 
A1IYH N27 N4  N 0 1 N N N N N N 22.779 50.619 37.144 -4.474 -2.356 0.739  N27 A1IYH 33 
A1IYH N32 N5  N 0 1 Y N N N N N 23.219 46.259 33.229 -1.788 2.040  -2.031 N32 A1IYH 34 
A1IYH N34 N6  N 0 1 Y N N N N N 24.888 47.628 33.948 -3.172 1.879  -0.337 N34 A1IYH 35 
A1IYH O08 O1  O 0 1 N N N N N N 31.395 51.565 32.606 4.867  0.162  -1.066 O08 A1IYH 36 
A1IYH O26 O2  O 0 1 N N N N N N 21.938 48.424 36.917 -5.540 -0.658 -0.342 O26 A1IYH 37 
A1IYH O29 O3  O 0 1 N N N N N N 23.981 52.506 36.683 -2.845 -3.654 1.658  O29 A1IYH 38 
A1IYH H1  H1  H 0 1 N N N N N N 28.007 54.026 34.600 1.785  -0.124 3.355  H1  A1IYH 39 
A1IYH H2  H2  H 0 1 N N N N N N 31.542 47.009 29.191 3.283  4.761  0.788  H2  A1IYH 40 
A1IYH H3  H3  H 0 1 N N N N N N 31.236 48.069 27.774 1.965  4.949  -0.392 H3  A1IYH 41 
A1IYH H4  H4  H 0 1 N N N N N N 29.127 48.098 28.617 3.044  3.243  -1.849 H4  A1IYH 42 
A1IYH H5  H5  H 0 1 N N N N N N 29.674 47.697 30.281 4.124  4.626  -1.550 H5  A1IYH 43 
A1IYH H6  H6  H 0 1 N N N N N N 29.959 50.400 28.893 5.277  2.398  -1.306 H6  A1IYH 44 
A1IYH H7  H7  H 0 1 N N N N N N 28.727 49.977 30.130 5.317  3.372  0.186  H7  A1IYH 45 
A1IYH H8  H8  H 0 1 N N N N N N 31.694 48.526 31.459 3.508  2.593  2.083  H8  A1IYH 46 
A1IYH H9  H9  H 0 1 N N N N N N 32.732 49.985 31.311 2.503  1.202  1.607  H9  A1IYH 47 
A1IYH H10 H10 H 0 1 N N N N N N 33.242 48.613 29.407 1.294  3.406  1.419  H10 A1IYH 48 
A1IYH H11 H11 H 0 1 N N N N N N 32.202 49.944 28.795 1.406  2.537  -0.131 H11 A1IYH 49 
A1IYH H12 H12 H 0 1 N N N N N N 30.124 53.967 32.978 4.048  0.325  2.730  H12 A1IYH 50 
A1IYH H13 H13 H 0 1 N N N N N N 26.208 52.432 35.683 -0.622 0.020  2.268  H13 A1IYH 51 
A1IYH H14 H14 H 0 1 N N N N N N 23.852 49.389 32.267 -0.915 -3.571 -1.354 H14 A1IYH 52 
A1IYH H15 H15 H 0 1 N N N N N N 26.753 50.573 29.314 3.340  -3.705 -1.587 H15 A1IYH 53 
A1IYH H16 H16 H 0 1 N N N N N N 28.482 51.902 29.967 4.228  -2.521 1.127  H16 A1IYH 54 
A1IYH H17 H17 H 0 1 N N N N N N 27.801 53.297 30.870 4.581  -1.952 -0.515 H17 A1IYH 55 
A1IYH H18 H18 H 0 1 N N N N N N 21.625 47.359 34.267 -1.383 -0.053 -2.266 H18 A1IYH 56 
A1IYH H19 H19 H 0 1 N N N N N N 26.492 48.928 34.615 -4.499 1.649  1.296  H19 A1IYH 57 
A1IYH H20 H20 H 0 1 N N N N N N 28.256 47.702 33.479 -4.918 4.028  1.523  H20 A1IYH 58 
A1IYH H21 H21 H 0 1 N N N N N N 27.736 45.673 32.113 -3.811 5.641  -0.006 H21 A1IYH 59 
A1IYH H22 H22 H 0 1 N N N N N N 25.419 44.912 31.903 -2.295 4.820  -1.748 H22 A1IYH 60 
A1IYH H23 H23 H 0 1 N N N N N N 22.303 50.920 37.970 -5.243 -2.911 0.945  H23 A1IYH 61 
# 
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 
A1IYH C01 C02 SING N N 1  
A1IYH C01 C06 SING N N 2  
A1IYH C02 C03 SING N N 3  
A1IYH C06 C05 SING N N 4  
A1IYH C03 N04 SING N N 5  
A1IYH F22 C17 SING N N 6  
A1IYH C18 C17 DOUB Y N 7  
A1IYH C18 C19 SING Y N 8  
A1IYH C17 C16 SING Y N 9  
A1IYH C05 N04 SING N N 10 
A1IYH N04 C07 SING N N 11 
A1IYH C21 C19 SING N N 12 
A1IYH C21 N09 SING N N 13 
A1IYH C19 C20 DOUB Y N 14 
A1IYH C07 N09 SING N N 15 
A1IYH C07 O08 DOUB N N 16 
A1IYH N09 C10 SING N N 17 
A1IYH C16 C15 DOUB Y N 18 
A1IYH C38 C37 DOUB Y N 19 
A1IYH C38 C33 SING Y N 20 
A1IYH C20 C15 SING Y N 21 
A1IYH C20 N12 SING Y N 22 
A1IYH C37 C36 SING Y N 23 
A1IYH C10 C11 DOUB N N 24 
A1IYH C15 C14 SING Y N 25 
A1IYH C33 N32 DOUB Y N 26 
A1IYH C33 N34 SING Y N 27 
A1IYH N32 C31 SING Y N 28 
A1IYH C36 C35 DOUB Y N 29 
A1IYH N12 C11 SING N N 30 
A1IYH N12 C13 SING Y N 31 
A1IYH N34 C35 SING Y N 32 
A1IYH N34 C30 SING Y N 33 
A1IYH C31 C30 DOUB Y N 34 
A1IYH C14 C13 DOUB Y N 35 
A1IYH C14 C23 SING N N 36 
A1IYH C30 C24 SING N N 37 
A1IYH C23 C24 DOUB N N 38 
A1IYH C23 C28 SING N N 39 
A1IYH C24 C25 SING N N 40 
A1IYH C28 O29 DOUB N N 41 
A1IYH C28 N27 SING N N 42 
A1IYH C25 O26 DOUB N N 43 
A1IYH C25 N27 SING N N 44 
A1IYH C11 H1  SING N N 45 
A1IYH C01 H2  SING N N 46 
A1IYH C01 H3  SING N N 47 
A1IYH C02 H4  SING N N 48 
A1IYH C02 H5  SING N N 49 
A1IYH C03 H6  SING N N 50 
A1IYH C03 H7  SING N N 51 
A1IYH C05 H8  SING N N 52 
A1IYH C05 H9  SING N N 53 
A1IYH C06 H10 SING N N 54 
A1IYH C06 H11 SING N N 55 
A1IYH C10 H12 SING N N 56 
A1IYH C13 H13 SING N N 57 
A1IYH C16 H14 SING N N 58 
A1IYH C18 H15 SING N N 59 
A1IYH C21 H16 SING N N 60 
A1IYH C21 H17 SING N N 61 
A1IYH C31 H18 SING N N 62 
A1IYH C35 H19 SING N N 63 
A1IYH C36 H20 SING N N 64 
A1IYH C37 H21 SING N N 65 
A1IYH C38 H22 SING N N 66 
A1IYH N27 H23 SING N N 67 
# 
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 
A1IYH InChI            InChI                1.06  "InChI=1S/C28H23FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,31,36,37)" 
A1IYH InChIKey         InChI                1.06  OBZQVDMFDYOKTH-UHFFFAOYSA-N                                                                                                                                                                       
A1IYH SMILES_CANONICAL CACTVS               3.385 "Fc1cc2CN(C=Cn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7"                                                                                                                           
A1IYH SMILES           CACTVS               3.385 "Fc1cc2CN(C=Cn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7"                                                                                                                           
A1IYH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)ncc2C3=C(C(=O)NC3=O)c4cn5c6c4cc(cc6CN(C=C5)C(=O)N7CCCCC7)F"                                                                                                                           
A1IYH SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)ncc2C3=C(C(=O)NC3=O)c4cn5c6c4cc(cc6CN(C=C5)C(=O)N7CCCCC7)F"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IYH 
_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-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13),11-pentaen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IYH "Create component" 2025-01-10 PDBE 
A1IYH "Initial release"  2025-10-15 RCSB 
# 
