data_A1IZY
# 
_chem_comp.id                                    A1IZY 
_chem_comp.name                                  "[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H25 Cl N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        528.989 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZY 
_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        9I56 
_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 
A1IZY C5  C1  C  0 1 Y N N N N N 29.666 20.600 -11.413 -6.234  0.858  0.063  C5  A1IZY 1  
A1IZY C6  C2  C  0 1 Y N N N N N 30.905 20.674 -12.017 -6.998  -0.188 -0.482 C6  A1IZY 2  
A1IZY C7  C3  C  0 1 Y N N N N N 31.089 20.329 -13.340 -8.380  -0.095 -0.473 C7  A1IZY 3  
A1IZY C15 C4  C  0 1 Y N N N N N 43.035 22.467 -6.090  7.351   2.657  -0.624 C15 A1IZY 4  
A1IZY C20 C5  C  0 1 Y N N N N N 39.323 21.757 -5.815  4.157   0.748  -0.135 C20 A1IZY 5  
A1IZY C22 C6  C  0 1 Y N N N N N 35.533 19.953 -4.309  1.584   -2.541 1.556  C22 A1IZY 6  
A1IZY C24 C7  C  0 1 Y N N N N N 37.736 20.662 -4.910  3.134   -0.817 0.961  C24 A1IZY 7  
A1IZY C26 C8  C  0 1 Y N N N N N 35.814 21.826 -5.827  1.390   -1.432 -0.591 C26 A1IZY 8  
A1IZY C28 C9  C  0 1 N N N N N N 33.482 21.065 -5.184  -0.235  -3.219 -0.005 C28 A1IZY 9  
A1IZY C1  C10 C  0 1 Y N N N N N 29.971 19.902 -14.036 -8.960  1.037  0.079  C1  A1IZY 10 
A1IZY C11 C11 C  0 1 N N N N N N 33.527 20.762 -7.679  -2.507  -3.472 -0.895 C11 A1IZY 11 
A1IZY C14 C12 C  0 1 Y N N N N N 41.859 21.931 -5.571  6.493   1.626  -0.284 C14 A1IZY 12 
A1IZY C16 C13 C  0 1 Y N N N N N 42.987 23.267 -7.212  6.831   3.829  -1.141 C16 A1IZY 13 
A1IZY C18 C14 C  0 1 Y N N N N N 40.725 23.058 -7.354  4.674   3.029  -1.008 C18 A1IZY 14 
A1IZY C19 C15 C  0 1 Y N N N N N 40.653 22.236 -6.223  5.119   1.815  -0.480 C19 A1IZY 15 
A1IZY C2  C16 C  0 1 Y N N N N N 28.762 19.859 -13.346 -8.149  2.032  0.601  C2  A1IZY 16 
A1IZY C23 C17 C  0 1 Y N N N N N 36.907 19.796 -4.199  2.665   -1.773 1.870  C23 A1IZY 17 
A1IZY C25 C18 C  0 1 Y N N N N N 37.169 21.643 -5.697  2.487   -0.651 -0.277 C25 A1IZY 18 
A1IZY C27 C19 C  0 1 Y N N N N N 34.975 20.964 -5.121  0.934   -2.381 0.325  C27 A1IZY 19 
A1IZY C30 C20 C  0 1 N N N N N N 31.389 21.022 -6.528  -1.275  -1.276 -1.080 C30 A1IZY 20 
A1IZY C31 C21 C  0 1 N N N N N N 30.952 22.022 -7.601  -2.538  -0.581 -0.561 C31 A1IZY 21 
A1IZY C33 C22 C  0 1 N N N N N N 33.084 21.779 -8.716  -3.721  -2.690 -0.382 C33 A1IZY 22 
A1IZY C34 C23 C  0 1 N N N N N N 41.983 21.057 -4.331  7.022   0.334  0.283  C34 A1IZY 23 
A1IZY C35 C24 C  0 1 N N N N N N 42.375 21.904 -3.106  7.671   0.574  1.661  C35 A1IZY 24 
A1IZY C36 C25 C  0 1 N N N N N N 43.055 20.929 -2.179  8.904   -0.343 1.732  C36 A1IZY 25 
A1IZY C37 C26 C  0 1 N N N N N N 43.791 19.954 -3.086  8.961   -1.109 0.394  C37 A1IZY 26 
A1IZY C38 C27 C  0 1 N N N N N N 43.084 19.976 -4.443  8.179   -0.208 -0.593 C38 A1IZY 27 
A1IZY C9  C28 C  0 1 Y N N N N N 31.060 21.295 -9.981  -4.878  -0.672 -0.668 C9  A1IZY 28 
A1IZY N10 N1  N  0 1 Y N N N N N 29.790 21.007 -10.095 -4.931  0.499  -0.082 N10 A1IZY 29 
A1IZY N17 N2  N  0 1 Y N N N N N 41.856 23.572 -7.850  5.532   3.977  -1.321 N17 A1IZY 30 
A1IZY N21 N3  N  0 1 Y N N N N N 39.126 20.759 -5.006  4.151   0.077  0.990  N21 A1IZY 31 
A1IZY N29 N4  N  0 1 N N N N N N 32.856 21.000 -6.393  -1.296  -2.677 -0.635 N29 A1IZY 32 
A1IZY N32 N5  N  0 1 N N N N N N 31.631 21.728 -8.866  -3.721  -1.347 -0.976 N32 A1IZY 33 
A1IZY N4  N6  N  0 1 Y N N N N N 28.575 20.192 -12.071 -6.835  1.926  0.578  N4  A1IZY 34 
A1IZY O12 O1  O  0 1 N N N N N N 32.870 21.105 -4.131  -0.241  -4.398 0.292  O12 A1IZY 35 
A1IZY O13 O2  O  0 1 Y N N N N N 38.189 22.357 -6.287  3.154   0.328  -0.928 O13 A1IZY 36 
A1IZY O8  O3  O  0 1 Y N N N N N 31.826 21.125 -11.098 -6.121  -1.116 -0.925 O8  A1IZY 37 
A1IZY CL3 CL1 CL 0 0 N N N N N N 27.335 19.326 -14.188 -8.877  3.449  1.291  CL3 A1IZY 38 
A1IZY H40 H1  H  0 1 N N N N N N 32.059 20.389 -13.810 -8.991  -0.884 -0.886 H40 A1IZY 39 
A1IZY H43 H2  H  0 1 N N N N N N 43.982 22.257 -5.615  8.417   2.548  -0.482 H43 A1IZY 40 
A1IZY H46 H3  H  0 1 N N N N N N 34.878 19.290 -3.763  1.226   -3.278 2.259  H46 A1IZY 41 
A1IZY H48 H4  H  0 1 N N N N N N 35.413 22.609 -6.453  0.890   -1.309 -1.540 H48 A1IZY 42 
A1IZY H39 H5  H  0 1 N N N N N N 30.034 19.613 -15.075 -10.034 1.141  0.106  H39 A1IZY 43 
A1IZY H42 H6  H  0 1 N N N N N N 33.276 19.752 -8.035  -2.438  -4.425 -0.371 H42 A1IZY 44 
A1IZY H41 H7  H  0 1 N N N N N N 34.615 20.842 -7.538  -2.608  -3.645 -1.966 H41 A1IZY 45 
A1IZY H44 H8  H  0 1 N N N N N N 43.914 23.668 -7.594  7.499   4.637  -1.403 H44 A1IZY 46 
A1IZY H45 H9  H  0 1 N N N N N N 39.802 23.294 -7.862  3.618   3.189  -1.165 H45 A1IZY 47 
A1IZY H47 H10 H  0 1 N N N N N N 37.325 19.019 -3.576  3.161   -1.902 2.821  H47 A1IZY 48 
A1IZY H50 H11 H  0 1 N N N N N N 31.038 20.018 -6.808  -1.258  -1.238 -2.169 H50 A1IZY 49 
A1IZY H49 H12 H  0 1 N N N N N N 30.943 21.310 -5.565  -0.392  -0.775 -0.682 H49 A1IZY 50 
A1IZY H52 H13 H  0 1 N N N N N N 29.864 21.949 -7.746  -2.503  -0.528 0.527  H52 A1IZY 51 
A1IZY H51 H14 H  0 1 N N N N N N 31.211 23.041 -7.277  -2.595  0.427  -0.972 H51 A1IZY 52 
A1IZY H53 H15 H  0 1 N N N N N N 33.383 22.787 -8.391  -4.635  -3.213 -0.665 H53 A1IZY 53 
A1IZY H54 H16 H  0 1 N N N N N N 33.560 21.549 -9.681  -3.670  -2.608 0.703  H54 A1IZY 54 
A1IZY H55 H17 H  0 1 N N N N N N 41.018 20.566 -4.134  6.222   -0.403 0.361  H55 A1IZY 55 
A1IZY H56 H18 H  0 1 N N N N N N 43.064 22.711 -3.395  7.976   1.617  1.754  H56 A1IZY 56 
A1IZY H57 H19 H  0 1 N N N N N N 41.483 22.336 -2.630  6.969   0.318  2.454  H57 A1IZY 57 
A1IZY H58 H20 H  0 1 N N N N N N 43.764 21.454 -1.522  9.807   0.254  1.859  H58 A1IZY 58 
A1IZY H59 H21 H  0 1 N N N N N N 42.311 20.398 -1.566  8.800   -1.045 2.560  H59 A1IZY 59 
A1IZY H60 H22 H  0 1 N N N N N N 44.840 20.266 -3.202  9.994   -1.228 0.066  H60 A1IZY 60 
A1IZY H61 H23 H  0 1 N N N N N N 43.755 18.941 -2.659  8.477   -2.081 0.490  H61 A1IZY 61 
A1IZY H63 H24 H  0 1 N N N N N N 42.636 18.994 -4.657  7.791   -0.794 -1.426 H63 A1IZY 62 
A1IZY H62 H25 H  0 1 N N N N N N 43.795 20.236 -5.241  8.806   0.608  -0.952 H62 A1IZY 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 
A1IZY C1  C2  DOUB Y N 1  
A1IZY C1  C7  SING Y N 2  
A1IZY C2  CL3 SING N N 3  
A1IZY C2  N4  SING Y N 4  
A1IZY N4  C5  DOUB Y N 5  
A1IZY C5  C6  SING Y N 6  
A1IZY C5  N10 SING Y N 7  
A1IZY C6  C7  DOUB Y N 8  
A1IZY C6  O8  SING Y N 9  
A1IZY O8  C9  SING Y N 10 
A1IZY C9  N10 DOUB Y N 11 
A1IZY C9  N32 SING N N 12 
A1IZY C11 C33 SING N N 13 
A1IZY C11 N29 SING N N 14 
A1IZY O12 C28 DOUB N N 15 
A1IZY O13 C25 SING Y N 16 
A1IZY O13 C20 SING Y N 17 
A1IZY C14 C19 SING Y N 18 
A1IZY C14 C15 DOUB Y N 19 
A1IZY C14 C34 SING N N 20 
A1IZY C15 C16 SING Y N 21 
A1IZY C16 N17 DOUB Y N 22 
A1IZY N17 C18 SING Y N 23 
A1IZY C18 C19 DOUB Y N 24 
A1IZY C19 C20 SING N N 25 
A1IZY C20 N21 DOUB Y N 26 
A1IZY N21 C24 SING Y N 27 
A1IZY C22 C27 SING Y N 28 
A1IZY C22 C23 DOUB Y N 29 
A1IZY C23 C24 SING Y N 30 
A1IZY C24 C25 DOUB Y N 31 
A1IZY C25 C26 SING Y N 32 
A1IZY C26 C27 DOUB Y N 33 
A1IZY C27 C28 SING N N 34 
A1IZY C28 N29 SING N N 35 
A1IZY N29 C30 SING N N 36 
A1IZY C30 C31 SING N N 37 
A1IZY C31 N32 SING N N 38 
A1IZY N32 C33 SING N N 39 
A1IZY C34 C35 SING N N 40 
A1IZY C34 C38 SING N N 41 
A1IZY C35 C36 SING N N 42 
A1IZY C36 C37 SING N N 43 
A1IZY C37 C38 SING N N 44 
A1IZY C7  H40 SING N N 45 
A1IZY C15 H43 SING N N 46 
A1IZY C22 H46 SING N N 47 
A1IZY C26 H48 SING N N 48 
A1IZY C1  H39 SING N N 49 
A1IZY C11 H42 SING N N 50 
A1IZY C11 H41 SING N N 51 
A1IZY C16 H44 SING N N 52 
A1IZY C18 H45 SING N N 53 
A1IZY C23 H47 SING N N 54 
A1IZY C30 H50 SING N N 55 
A1IZY C30 H49 SING N N 56 
A1IZY C31 H52 SING N N 57 
A1IZY C31 H51 SING N N 58 
A1IZY C33 H53 SING N N 59 
A1IZY C33 H54 SING N N 60 
A1IZY C34 H55 SING N N 61 
A1IZY C35 H56 SING N N 62 
A1IZY C35 H57 SING N N 63 
A1IZY C36 H58 SING N N 64 
A1IZY C36 H59 SING N N 65 
A1IZY C37 H60 SING N N 66 
A1IZY C37 H61 SING N N 67 
A1IZY C38 H63 SING N N 68 
A1IZY C38 H62 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 
A1IZY InChI            InChI                1.06  "InChI=1S/C28H25ClN6O3/c29-24-8-7-22-25(32-24)33-28(38-22)35-13-11-34(12-14-35)27(36)18-5-6-21-23(15-18)37-26(31-21)20-16-30-10-9-19(20)17-3-1-2-4-17/h5-10,15-17H,1-4,11-14H2" 
A1IZY InChIKey         InChI                1.06  RKCIAPWMPDOONC-UHFFFAOYSA-N                                                                                                                                                     
A1IZY SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7CCCC7"                                                                                                                
A1IZY SMILES           CACTVS               3.385 "Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7CCCC7"                                                                                                                
A1IZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7CCCC7"                                                                                                            
A1IZY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7CCCC7"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IZY 
_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        "[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-(4-cyclopentylpyridin-3-yl)-1,3-benzoxazol-6-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZY "Create component" 2025-01-27 PDBE 
A1IZY "Initial release"  2025-12-10 RCSB 
# 
