data_A1IYF
# 
_chem_comp.id                                    A1IYF 
_chem_comp.name                                  LY-2090314 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H25 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_chem_comp.pdbx_modified_date                    2025-11-27 
_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                        512.535 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYF 
_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        9HW6 
_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 
A1IYF C11  C1  C 0 1 N N N N N N 46.955 -11.951 8.581  -1.449 1.599  1.564  C11  A1IYF 1  
A1IYF C15  C2  C 0 1 Y N N N N N 43.268 -12.048 9.383  0.042  -1.473 0.263  C15  A1IYF 2  
A1IYF C01  C3  C 0 1 N N N N N N 46.284 -6.722  14.394 -6.869 2.710  -1.574 C01  A1IYF 3  
A1IYF C02  C4  C 0 1 N N N N N N 45.036 -7.424  13.852 -6.201 3.006  -0.230 C02  A1IYF 4  
A1IYF C03  C5  C 0 1 N N N N N N 45.396 -8.599  12.948 -4.829 2.327  -0.186 C03  A1IYF 5  
A1IYF C05  C6  C 0 1 N N N N N N 46.718 -6.887  11.975 -5.709 0.502  -1.697 C05  A1IYF 6  
A1IYF C06  C7  C 0 1 N N N N N N 47.343 -6.669  13.330 -7.072 1.201  -1.724 C06  A1IYF 7  
A1IYF C07  C8  C 0 1 N N N N N N 47.138 -9.180  10.933 -4.514 -0.036 0.370  C07  A1IYF 8  
A1IYF C10  C9  C 0 1 N N N N N N 47.802 -11.190 9.664  -2.915 1.604  1.157  C10  A1IYF 9  
A1IYF C13  C10 C 0 1 Y N N N N N 44.631 -12.295 7.614  0.299  0.764  -0.083 C13  A1IYF 10 
A1IYF C14  C11 C 0 1 Y N N N N N 43.286 -12.365 7.947  0.824  -0.444 -0.443 C14  A1IYF 11 
A1IYF C16  C12 C 0 1 Y N N N N N 42.268 -11.956 10.321 0.110  -2.861 0.376  C16  A1IYF 12 
A1IYF C17  C13 C 0 1 Y N N N N N 42.621 -11.690 11.604 -0.821 -3.526 1.149  C17  A1IYF 13 
A1IYF C18  C14 C 0 1 Y N N N N N 43.887 -11.527 12.071 -1.838 -2.832 1.796  C18  A1IYF 14 
A1IYF C19  C15 C 0 1 Y N N N N N 44.887 -11.630 11.117 -1.923 -1.463 1.675  C19  A1IYF 15 
A1IYF C20  C16 C 0 1 Y N N N N N 44.578 -11.883 9.853  -0.958 -0.781 0.957  C20  A1IYF 16 
A1IYF C21  C17 C 0 1 N N N N N N 46.200 -11.451 11.483 -3.104 -0.705 2.236  C21  A1IYF 17 
A1IYF C23  C18 C 0 1 N N N N N N 42.199 -12.472 7.016  1.955  -0.674 -1.360 C23  A1IYF 18 
A1IYF C24  C19 C 0 1 N N N N N N 40.983 -11.862 7.022  3.310  -0.475 -1.087 C24  A1IYF 19 
A1IYF C25  C20 C 0 1 N N N N N N 40.306 -12.156 5.759  4.032  -0.848 -2.324 C25  A1IYF 20 
A1IYF C28  C21 C 0 1 N N N N N N 42.371 -13.131 5.651  1.885  -1.166 -2.745 C28  A1IYF 21 
A1IYF C30  C22 C 0 1 Y N N N N N 40.294 -11.059 8.028  3.896  0.004  0.164  C30  A1IYF 22 
A1IYF C31  C23 C 0 1 Y N N N N N 38.973 -11.193 8.500  3.765  -0.576 1.418  C31  A1IYF 23 
A1IYF C33  C24 C 0 1 Y N N N N N 39.724 -9.470  9.677  5.011  1.189  1.660  C33  A1IYF 24 
A1IYF C35  C25 C 0 1 Y N N N N N 42.022 -9.241  8.811  5.155  2.056  -0.544 C35  A1IYF 25 
A1IYF C36  C26 C 0 1 Y N N N N N 42.223 -8.180  9.671  5.939  3.071  -0.114 C36  A1IYF 26 
A1IYF C37  C27 C 0 1 Y N N N N N 41.203 -7.693  10.563 6.285  3.168  1.241  C37  A1IYF 27 
A1IYF C38  C28 C 0 1 Y N N N N N 39.983 -8.311  10.563 5.820  2.240  2.125  C38  A1IYF 28 
A1IYF F22  F1  F 0 1 N N N N N N 41.588 -11.608 12.492 -0.743 -4.869 1.278  F22  A1IYF 29 
A1IYF N04  N1  N 0 1 N N N N N N 46.418 -8.278  11.856 -4.999 0.896  -0.473 N04  A1IYF 30 
A1IYF N09  N2  N 0 1 N N N N N N 47.029 -10.564 10.728 -3.531 0.284  1.235  N09  A1IYF 31 
A1IYF N12  N3  N 0 1 Y N N N N N 45.430 -12.027 8.749  -0.715 0.580  0.801  N12  A1IYF 32 
A1IYF N27  N4  N 0 1 N N N N N N 41.171 -12.931 4.949  3.131  -1.236 -3.243 N27  A1IYF 33 
A1IYF N32  N5  N 0 1 Y N N N N N 38.607 -10.274 9.498  4.444  0.159  2.286  N32  A1IYF 34 
A1IYF N34  N6  N 0 1 Y N N N N N 40.782 -9.938  8.787  4.693  1.119  0.329  N34  A1IYF 35 
A1IYF O08  O1  O 0 1 N N N N N N 47.973 -8.640  10.177 -4.962 -1.166 0.350  O08  A1IYF 36 
A1IYF O26  O2  O 0 1 N N N N N N 39.206 -11.830 5.410  5.235  -0.809 -2.483 O26  A1IYF 37 
A1IYF O29  O3  O 0 1 N N N N N N 43.291 -13.754 5.169  0.867  -1.459 -3.342 O29  A1IYF 38 
A1IYF H112 H1  H 0 0 N N N N N N 47.149 -11.460 7.616  -1.016 2.580  1.367  H112 A1IYF 39 
A1IYF H111 H2  H 0 0 N N N N N N 47.328 -12.985 8.548  -1.371 1.377  2.628  H111 A1IYF 40 
A1IYF H012 H3  H 0 0 N N N N N N 46.023 -5.698  14.700 -7.836 3.213  -1.618 H012 A1IYF 41 
A1IYF H011 H4  H 0 0 N N N N N N 46.667 -7.278  15.263 -6.235 3.074  -2.383 H011 A1IYF 42 
A1IYF H021 H5  H 0 0 N N N N N N 44.440 -7.795  14.699 -6.078 4.083  -0.113 H021 A1IYF 43 
A1IYF H022 H6  H 0 0 N N N N N N 44.442 -6.700  13.275 -6.824 2.622  0.578  H022 A1IYF 44 
A1IYF H031 H7  H 0 0 N N N N N N 45.808 -9.401  13.577 -4.175 2.775  -0.935 H031 A1IYF 45 
A1IYF H032 H8  H 0 0 N N N N N N 44.475 -8.951  12.461 -4.390 2.454  0.804  H032 A1IYF 46 
A1IYF H052 H9  H 0 0 N N N N N N 45.795 -6.296  11.888 -5.853 -0.579 -1.704 H052 A1IYF 47 
A1IYF H051 H10 H 0 0 N N N N N N 47.422 -6.586  11.185 -5.127 0.798  -2.569 H051 A1IYF 48 
A1IYF H061 H11 H 0 0 N N N N N N 48.089 -7.455  13.518 -7.686 0.833  -0.902 H061 A1IYF 49 
A1IYF H062 H12 H 0 0 N N N N N N 47.833 -5.685  13.352 -7.569 0.993  -2.672 H062 A1IYF 50 
A1IYF H102 H13 H 0 0 N N N N N N 48.379 -10.404 9.155  -3.459 2.284  1.812  H102 A1IYF 51 
A1IYF H101 H14 H 0 0 N N N N N N 48.493 -11.912 10.125 -2.994 1.968  0.133  H101 A1IYF 52 
A1IYF H131 H15 H 0 0 N N N N N N 45.018 -12.428 6.615  0.639  1.722  -0.448 H131 A1IYF 53 
A1IYF H161 H16 H 0 0 N N N N N N 41.233 -12.091 10.045 0.885  -3.411 -0.137 H161 A1IYF 54 
A1IYF H181 H17 H 0 0 N N N N N N 44.099 -11.331 13.112 -2.562 -3.368 2.393  H181 A1IYF 55 
A1IYF H212 H18 H 0 0 N N N N N N 46.195 -11.080 12.519 -3.921 -1.397 2.441  H212 A1IYF 56 
A1IYF H211 H19 H 0 0 N N N N N N 46.679 -12.441 11.450 -2.812 -0.197 3.155  H211 A1IYF 57 
A1IYF H311 H20 H 0 0 N N N N N N 38.294 -11.944 8.124  3.206  -1.471 1.647  H311 A1IYF 58 
A1IYF H351 H21 H 0 0 N N N N N N 42.817 -9.546  8.147  4.893  1.989  -1.590 H351 A1IYF 59 
A1IYF H361 H22 H 0 0 N N N N N N 43.187 -7.694  9.675  6.299  3.809  -0.816 H361 A1IYF 60 
A1IYF H371 H23 H 0 0 N N N N N N 41.397 -6.857  11.219 6.911  3.979  1.585  H371 A1IYF 61 
A1IYF H381 H24 H 0 0 N N N N N N 39.201 -7.951  11.215 6.082  2.304  3.171  H381 A1IYF 62 
A1IYF H271 H25 H 0 0 N N N N N N 40.963 -13.277 4.034  3.351  -1.532 -4.140 H271 A1IYF 63 
# 
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 
A1IYF C02 C01  SING N N 1  
A1IYF C03 C02  SING N N 2  
A1IYF N04 C03  SING N N 3  
A1IYF C06 C05  SING N N 4  
A1IYF C05 N04  SING N N 5  
A1IYF C07 N04  SING N N 6  
A1IYF O08 C07  DOUB N N 7  
A1IYF N09 C07  SING N N 8  
A1IYF C10 N09  SING N N 9  
A1IYF C11 C10  SING N N 10 
A1IYF N12 C11  SING N N 11 
A1IYF C13 N12  SING Y N 12 
A1IYF C14 C13  DOUB Y N 13 
A1IYF C16 C15  DOUB Y N 14 
A1IYF C17 C16  SING Y N 15 
A1IYF C19 C18  SING Y N 16 
A1IYF C20 C19  DOUB Y N 17 
A1IYF C21 C19  SING N N 18 
A1IYF C18 C17  DOUB Y N 19 
A1IYF F22 C17  SING N N 20 
A1IYF C15 C14  SING Y N 21 
A1IYF C23 C14  SING N N 22 
A1IYF C24 C23  DOUB N N 23 
A1IYF O26 C25  DOUB N N 24 
A1IYF N27 C25  SING N N 25 
A1IYF C28 N27  SING N N 26 
A1IYF O29 C28  DOUB N N 27 
A1IYF C25 C24  SING N N 28 
A1IYF C30 C24  SING N N 29 
A1IYF C31 C30  DOUB Y N 30 
A1IYF N32 C31  SING Y N 31 
A1IYF C33 N32  DOUB Y N 32 
A1IYF N34 C33  SING Y N 33 
A1IYF C35 N34  SING Y N 34 
A1IYF C36 C35  DOUB Y N 35 
A1IYF C37 C36  SING Y N 36 
A1IYF C38 C37  DOUB Y N 37 
A1IYF C01 C06  SING N N 38 
A1IYF N09 C21  SING N N 39 
A1IYF N12 C20  SING Y N 40 
A1IYF C15 C20  SING Y N 41 
A1IYF C23 C28  SING N N 42 
A1IYF C30 N34  SING Y N 43 
A1IYF C33 C38  SING Y N 44 
A1IYF C11 H112 SING N N 45 
A1IYF C11 H111 SING N N 46 
A1IYF C01 H012 SING N N 47 
A1IYF C01 H011 SING N N 48 
A1IYF C02 H021 SING N N 49 
A1IYF C02 H022 SING N N 50 
A1IYF C03 H031 SING N N 51 
A1IYF C03 H032 SING N N 52 
A1IYF C05 H052 SING N N 53 
A1IYF C05 H051 SING N N 54 
A1IYF C06 H061 SING N N 55 
A1IYF C06 H062 SING N N 56 
A1IYF C10 H102 SING N N 57 
A1IYF C10 H101 SING N N 58 
A1IYF C13 H131 SING N N 59 
A1IYF C16 H161 SING N N 60 
A1IYF C18 H181 SING N N 61 
A1IYF C21 H212 SING N N 62 
A1IYF C21 H211 SING N N 63 
A1IYF C31 H311 SING N N 64 
A1IYF C35 H351 SING N N 65 
A1IYF C36 H361 SING N N 66 
A1IYF C37 H371 SING N N 67 
A1IYF C38 H381 SING N N 68 
A1IYF N27 H271 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 
A1IYF InChI            InChI                1.06  "InChI=1S/C28H25FN6O3/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/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)" 
A1IYF InChIKey         InChI                1.06  HRJWTAWVFDCTGO-UHFFFAOYSA-N                                                                                                                                                                                
A1IYF SMILES_CANONICAL CACTVS               3.385 "Fc1cc2CN(CCn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7"                                                                                                                                     
A1IYF SMILES           CACTVS               3.385 "Fc1cc2CN(CCn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7"                                                                                                                                     
A1IYF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)ncc2C3=C(C(=O)NC3=O)c4cn5c6c4cc(cc6CN(CC5)C(=O)N7CCCCC7)F"                                                                                                                                     
A1IYF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccn2c(c1)ncc2C3=C(C(=O)NC3=O)c4cn5c6c4cc(cc6CN(CC5)C(=O)N7CCCCC7)F"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IYF 
_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)-tetraen-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 
A1IYF "Create component" 2025-01-10 PDBE 
A1IYF "Initial release"  2025-10-22 RCSB 
A1IYF "Modify name"      2025-11-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IYF 
_pdbx_chem_comp_synonyms.name         "3-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         IUPAC 
# 
