data_A1AZA
# 
_chem_comp.id                                    A1AZA 
_chem_comp.name                                  "2-(4-cyclopropyl-2-fluorophenyl)-1-[4-(6-fluoro[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 F2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-12 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        398.406 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZA 
_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        9CLQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AZA C10  C1  C 0 1 N N N N N N -30.678 -15.399 -5.637  9.022  -1.074 0.227  C10  A1AZA 1  
A1AZA C13  C2  C 0 1 Y N N N N N -31.956 -11.129 -7.995  5.039  0.854  0.895  C13  A1AZA 2  
A1AZA C15  C3  C 0 1 N N N N N N -35.677 -10.846 -12.751 -0.284 1.923  -0.863 C15  A1AZA 3  
A1AZA C20  C4  C 0 1 Y N N N N N -36.294 -7.148  -17.081 -5.244 -0.692 0.593  C20  A1AZA 4  
A1AZA C22  C5  C 0 1 Y N N N N N -36.738 -5.997  -19.079 -7.354 -1.625 0.482  C22  A1AZA 5  
A1AZA C26  C6  C 0 1 Y N N N N N -34.953 -7.250  -17.393 -5.590 0.272  -0.368 C26  A1AZA 6  
A1AZA C28  C7  C 0 1 N N N N N N -33.532 -9.226  -13.857 -1.442 0.379  1.315  C28  A1AZA 7  
A1AZA C02  C8  C 0 1 N N N N N N -33.992 -10.947 -10.865 1.798  0.945  -0.012 C02  A1AZA 8  
A1AZA C03  C9  C 0 1 N N N N N N -32.502 -10.888 -10.468 2.602  0.319  1.099  C03  A1AZA 9  
A1AZA C04  C10 C 0 1 Y N N N N N -32.258 -11.740 -9.211  3.989  0.005  0.599  C04  A1AZA 10 
A1AZA C05  C11 C 0 1 Y N N N N N -32.356 -13.125 -9.316  4.212  -1.133 -0.157 C05  A1AZA 11 
A1AZA C07  C12 C 0 1 Y N N N N N -32.144 -13.920 -8.192  5.486  -1.419 -0.616 C07  A1AZA 12 
A1AZA C08  C13 C 0 1 Y N N N N N -31.834 -13.312 -6.974  6.535  -0.569 -0.318 C08  A1AZA 13 
A1AZA C09  C14 C 0 1 N N N N N N -31.595 -14.177 -5.720  7.922  -0.881 -0.818 C09  A1AZA 14 
A1AZA C11  C15 C 0 1 N N N N N N -32.150 -15.521 -5.239  8.997  0.192  -0.632 C11  A1AZA 15 
A1AZA C12  C16 C 0 1 Y N N N N N -31.741 -11.923 -6.874  6.311  0.567  0.437  C12  A1AZA 16 
A1AZA C16  C17 C 0 1 N N N N N N -36.002 -9.442  -13.277 -1.608 1.161  -0.974 C16  A1AZA 17 
A1AZA C18  C18 C 0 1 Y N N N N N -35.261 -8.222  -15.463 -3.521 0.585  0.252  C18  A1AZA 18 
A1AZA C23  C19 C 0 1 Y N N N N N -35.387 -6.064  -19.444 -7.759 -0.705 -0.472 C23  A1AZA 19 
A1AZA C25  C20 C 0 1 Y N N N N N -34.466 -6.696  -18.605 -6.866 0.265  -0.908 C25  A1AZA 20 
A1AZA C29  C21 C 0 1 N N N N N N -33.394 -10.643 -13.309 -0.110 1.109  1.520  C29  A1AZA 21 
A1AZA F06  F1  F 0 1 N N N N N N -32.657 -13.686 -10.527 3.186  -1.963 -0.447 F06  A1AZA 22 
A1AZA F24  F2  F 0 1 N N N N N N -34.964 -5.528  -20.619 -9.013 -0.750 -0.973 F24  A1AZA 23 
A1AZA N14  N1  N 0 1 N N N N N N -34.349 -10.831 -12.283 0.519  1.311  0.206  N14  A1AZA 24 
A1AZA N17  N2  N 0 1 N N N N N N -34.956 -8.938  -14.244 -2.257 1.119  0.343  N17  A1AZA 25 
A1AZA N19  N3  N 0 1 Y N N N N N -36.466 -7.779  -15.843 -3.952 -0.445 0.937  N19  A1AZA 26 
A1AZA N21  N4  N 0 1 Y N N N N N -37.145 -6.525  -17.932 -6.135 -1.598 0.982  N21  A1AZA 27 
A1AZA O01  O1  O 0 1 N N N N N N -34.847 -11.100 -10.052 2.301  1.119  -1.101 O01  A1AZA 28 
A1AZA O27  O2  O 0 1 Y N N N N N -34.363 -7.912  -16.375 -4.496 1.044  -0.552 O27  A1AZA 29 
A1AZA H101 H1  H 0 0 N N N N N N -30.316 -15.878 -6.559  8.743  -0.976 1.276  H101 A1AZA 30 
A1AZA H102 H2  H 0 0 N N N N N N -29.894 -15.447 -4.867  9.795  -1.812 0.014  H102 A1AZA 31 
A1AZA H131 H3  H 0 0 N N N N N N -31.890 -10.053 -7.925  4.865  1.744  1.482  H131 A1AZA 32 
A1AZA H151 H4  H 0 0 N N N N N N -35.780 -11.583 -13.561 0.256  1.859  -1.808 H151 A1AZA 33 
A1AZA H152 H5  H 0 0 N N N N N N -36.361 -11.106 -11.930 -0.478 2.968  -0.623 H152 A1AZA 34 
A1AZA H221 H6  H 0 0 N N N N N N -37.450 -5.515  -19.733 -8.050 -2.376 0.823  H221 A1AZA 35 
A1AZA H281 H7  H 0 0 N N N N N N -32.889 -9.118  -14.743 -1.251 -0.627 0.940  H281 A1AZA 36 
A1AZA H282 H8  H 0 0 N N N N N N -33.216 -8.509  -13.085 -1.974 0.319  2.265  H282 A1AZA 37 
A1AZA H032 H9  H 0 0 N N N N N N -32.221 -9.845  -10.261 2.666  1.013  1.937  H032 A1AZA 38 
A1AZA H031 H10 H 0 0 N N N N N N -31.889 -11.275 -11.295 2.117  -0.601 1.425  H031 A1AZA 39 
A1AZA H071 H11 H 0 0 N N N N N N -32.219 -14.995 -8.262  5.661  -2.307 -1.206 H071 A1AZA 40 
A1AZA H091 H12 H 0 0 N N N N N N -31.415 -13.523 -4.854  7.971  -1.492 -1.719 H091 A1AZA 41 
A1AZA H111 H13 H 0 0 N N N N N N -32.846 -16.088 -5.874  8.701  1.123  -0.148 H111 A1AZA 42 
A1AZA H112 H14 H 0 0 N N N N N N -32.425 -15.656 -4.182  9.753  0.287  -1.411 H112 A1AZA 43 
A1AZA H121 H15 H 0 0 N N N N N N -31.502 -11.465 -5.926  7.130  1.233  0.665  H121 A1AZA 44 
A1AZA H161 H16 H 0 0 N N N N N N -36.974 -9.473  -13.791 -2.261 1.668  -1.685 H161 A1AZA 45 
A1AZA H162 H17 H 0 0 N N N N N N -36.060 -8.749  -12.425 -1.416 0.145  -1.318 H162 A1AZA 46 
A1AZA H251 H18 H 0 0 N N N N N N -33.421 -6.761  -18.869 -7.159 0.995  -1.648 H251 A1AZA 47 
A1AZA H291 H19 H 0 0 N N N N N N -33.570 -11.370 -14.116 -0.291 2.075  1.992  H291 A1AZA 48 
A1AZA H292 H20 H 0 0 N N N N N N -32.382 -10.785 -12.902 0.543  0.509  2.154  H292 A1AZA 49 
# 
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 
A1AZA C02 O01  DOUB N N 1  
A1AZA C04 C03  SING N N 2  
A1AZA C05 C04  DOUB Y N 3  
A1AZA F06 C05  SING N N 4  
A1AZA C07 C05  SING Y N 5  
A1AZA C08 C07  DOUB Y N 6  
A1AZA C10 C09  SING N N 7  
A1AZA C11 C10  SING N N 8  
A1AZA C09 C08  SING N N 9  
A1AZA C12 C08  SING Y N 10 
A1AZA C13 C12  DOUB Y N 11 
A1AZA C03 C02  SING N N 12 
A1AZA N14 C02  SING N N 13 
A1AZA C15 N14  SING N N 14 
A1AZA C16 C15  SING N N 15 
A1AZA N17 C16  SING N N 16 
A1AZA N19 C18  DOUB Y N 17 
A1AZA C20 N19  SING Y N 18 
A1AZA C22 N21  DOUB Y N 19 
A1AZA C23 C22  SING Y N 20 
A1AZA F24 C23  SING N N 21 
A1AZA C25 C23  DOUB Y N 22 
A1AZA N21 C20  SING Y N 23 
A1AZA C26 C20  DOUB Y N 24 
A1AZA O27 C26  SING Y N 25 
A1AZA C18 N17  SING N N 26 
A1AZA C28 N17  SING N N 27 
A1AZA C29 C28  SING N N 28 
A1AZA C04 C13  SING Y N 29 
A1AZA C09 C11  SING N N 30 
A1AZA N14 C29  SING N N 31 
A1AZA C18 O27  SING Y N 32 
A1AZA C25 C26  SING Y N 33 
A1AZA C10 H101 SING N N 34 
A1AZA C10 H102 SING N N 35 
A1AZA C13 H131 SING N N 36 
A1AZA C15 H151 SING N N 37 
A1AZA C15 H152 SING N N 38 
A1AZA C22 H221 SING N N 39 
A1AZA C28 H281 SING N N 40 
A1AZA C28 H282 SING N N 41 
A1AZA C03 H032 SING N N 42 
A1AZA C03 H031 SING N N 43 
A1AZA C07 H071 SING N N 44 
A1AZA C09 H091 SING N N 45 
A1AZA C11 H111 SING N N 46 
A1AZA C11 H112 SING N N 47 
A1AZA C12 H121 SING N N 48 
A1AZA C16 H161 SING N N 49 
A1AZA C16 H162 SING N N 50 
A1AZA C25 H251 SING N N 51 
A1AZA C29 H291 SING N N 52 
A1AZA C29 H292 SING N N 53 
# 
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 
A1AZA SMILES           ACDLabs              12.01 "Fc1cc(ccc1CC(=O)N1CCN(CC1)c1nc2ncc(F)cc2o1)C1CC1"                                                                                               
A1AZA InChI            InChI                1.06  "InChI=1S/C21H20F2N4O2/c22-16-11-18-20(24-12-16)25-21(29-18)27-7-5-26(6-8-27)19(28)10-15-4-3-14(9-17(15)23)13-1-2-13/h3-4,9,11-13H,1-2,5-8,10H2" 
A1AZA InChIKey         InChI                1.06  OUHGRNWLKXAVMD-UHFFFAOYSA-N                                                                                                                      
A1AZA SMILES_CANONICAL CACTVS               3.385 "Fc1cnc2nc(oc2c1)N3CCN(CC3)C(=O)Cc4ccc(cc4F)C5CC5"                                                                                               
A1AZA SMILES           CACTVS               3.385 "Fc1cnc2nc(oc2c1)N3CCN(CC3)C(=O)Cc4ccc(cc4F)C5CC5"                                                                                               
A1AZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4nc5c(o4)cc(cn5)F"                                                                                           
A1AZA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4nc5c(o4)cc(cn5)F"                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AZA "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-cyclopropyl-2-fluorophenyl)-1-[4-(6-fluoro[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethan-1-one"      
A1AZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-cyclopropyl-2-fluoranyl-phenyl)-1-[4-(6-fluoranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZA "Create component" 2024-07-12 RCSB 
A1AZA "Initial release"  2025-07-16 RCSB 
# 
