data_A1A5Y
# 
_chem_comp.id                                    A1A5Y 
_chem_comp.name                                  "(8R)-6-(7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-azaspiro[4.5]decane-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 F N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        374.406 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5Y 
_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        7HCP 
_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 
A1A5Y N2  N1  N 0 1 N N N N N N 13.004 5.794  5.056  4.636  0.138  0.635  N2  A1A5Y 1  
A1A5Y C3  C1  C 0 1 N N N N N N 15.524 4.528  5.694  3.294  -0.732 -1.710 C3  A1A5Y 2  
A1A5Y C6  C2  C 0 1 Y N N N N N 14.795 3.298  2.114  0.581  1.023  0.257  C6  A1A5Y 3  
A1A5Y C9  C3  C 0 1 N N R N N N 13.095 -0.072 1.539  -2.029 -1.954 0.686  C9  A1A5Y 4  
A1A5Y C12 C4  C 0 1 N N N N N N 14.570 -0.772 -0.396 -3.914 -0.319 0.844  C12 A1A5Y 5  
A1A5Y C14 C5  C 0 1 N N N N N N 16.613 -1.041 1.193  -3.728 0.472  -1.537 C14 A1A5Y 6  
A1A5Y C17 C6  C 0 1 N N N N N N 16.741 0.235  -0.847 -3.447 2.086  0.273  C17 A1A5Y 7  
A1A5Y C19 C7  C 0 1 Y N N N N N 12.974 4.767  2.844  2.628  1.140  1.515  C19 A1A5Y 8  
A1A5Y C1  C8  C 0 1 N N N N N N 13.590 6.200  6.193  5.364  -0.199 -0.445 C1  A1A5Y 9  
A1A5Y C10 C9  C 0 1 N N N N N N 12.125 -0.654 2.555  -1.666 -3.390 0.406  C10 A1A5Y 10 
A1A5Y C11 C10 C 0 1 N N N N N N 13.455 -1.196 0.559  -3.538 -1.767 0.516  C11 A1A5Y 11 
A1A5Y C13 C11 C 0 1 N N N N N N 15.768 -0.080 0.310  -3.178 0.622  -0.104 C13 A1A5Y 12 
A1A5Y C15 C12 C 0 1 N N N N N N 17.981 -1.280 0.560  -3.367 1.832  -2.185 C15 A1A5Y 13 
A1A5Y C16 C13 C 0 1 N N N N N N 17.821 -0.853 -0.892 -3.576 2.860  -1.053 C16 A1A5Y 14 
A1A5Y C18 C14 C 0 1 Y N N N N N 13.558 3.940  1.861  1.286  1.436  1.394  C18 A1A5Y 15 
A1A5Y C2  C15 C 0 1 N N N N N N 15.031 5.758  6.486  4.739  -0.242 -1.814 C2  A1A5Y 16 
A1A5Y C20 C16 C 0 1 Y N N N N N 13.611 4.961  4.084  3.280  0.435  0.511  C20 A1A5Y 17 
A1A5Y C4  C17 C 0 1 Y N N N N N 14.839 4.322  4.350  2.580  0.023  -0.621 C4  A1A5Y 18 
A1A5Y C5  C18 C 0 1 Y N N N N N 15.423 3.492  3.369  1.242  0.313  -0.750 C5  A1A5Y 19 
A1A5Y C7  C19 C 0 1 N N N N N N 15.451 2.392  1.097  -0.854 1.335  0.122  C7  A1A5Y 20 
A1A5Y C8  C20 C 0 1 N N N N N N 14.358 0.473  2.231  -1.288 -1.039 -0.295 C8  A1A5Y 21 
A1A5Y F1  F1  F 0 1 N N N N N N 12.919 3.771  0.678  0.653  2.122  2.370  F1  A1A5Y 22 
A1A5Y N1  N2  N 0 1 N N N N N N 15.238 1.034  1.179  -1.743 0.343  -0.084 N1  A1A5Y 23 
A1A5Y O1  O1  O 0 1 N N N N N N 13.002 6.924  6.994  6.539  -0.471 -0.315 O1  A1A5Y 24 
A1A5Y O2  O2  O 0 1 N N N N N N 16.160 2.946  0.256  -1.235 2.488  0.197  O2  A1A5Y 25 
A1A5Y O3  O3  O 0 1 N N N N N N 10.918 -0.351 2.457  -2.525 -4.182 0.102  O3  A1A5Y 26 
A1A5Y O4  O4  O 0 1 N N N N N N 12.629 -1.405 3.417  -0.387 -3.788 0.494  O4  A1A5Y 27 
A1A5Y H22 H1  H 0 1 N N N N N N 12.069 6.103  4.882  5.058  0.170  1.508  H22 A1A5Y 28 
A1A5Y H5  H2  H 0 1 N N N N N N 15.350 3.632  6.308  2.786  -0.570 -2.661 H5  A1A5Y 29 
A1A5Y H4  H3  H 0 1 N N N N N N 16.603 4.646  5.515  3.287  -1.795 -1.470 H4  A1A5Y 30 
A1A5Y H1  H4  H 0 1 N N N N N N 12.603 0.744  0.990  -1.744 -1.699 1.706  H1  A1A5Y 31 
A1A5Y H12 H5  H 0 1 N N N N N N 14.149 -0.071 -1.132 -4.989 -0.187 0.725  H12 A1A5Y 32 
A1A5Y H11 H6  H 0 1 N N N N N N 14.943 -1.668 -0.914 -3.631 -0.094 1.872  H11 A1A5Y 33 
A1A5Y H13 H7  H 0 1 N N N N N N 16.748 -0.594 2.189  -3.233 -0.348 -2.057 H13 A1A5Y 34 
A1A5Y H14 H8  H 0 1 N N N N N N 16.086 -2.002 1.290  -4.808 0.322  -1.522 H14 A1A5Y 35 
A1A5Y H20 H9  H 0 1 N N N N N N 17.210 1.216  -0.679 -4.375 2.162  0.841  H20 A1A5Y 36 
A1A5Y H19 H10 H 0 1 N N N N N N 16.191 0.250  -1.799 -2.617 2.481  0.858  H19 A1A5Y 37 
A1A5Y H21 H11 H 0 1 N N N N N N 12.031 5.255  2.643  3.174  1.458  2.392  H21 A1A5Y 38 
A1A5Y H9  H12 H 0 1 N N N N N N 12.562 -1.458 -0.028 -3.818 -1.990 -0.514 H9  A1A5Y 39 
A1A5Y H10 H13 H 0 1 N N N N N N 13.789 -2.075 1.130  -4.066 -2.441 1.190  H10 A1A5Y 40 
A1A5Y H15 H14 H 0 1 N N N N N N 18.256 -2.343 0.623  -2.328 1.834  -2.514 H15 A1A5Y 41 
A1A5Y H16 H15 H 0 1 N N N N N N 18.750 -0.672 1.060  -4.032 2.044  -3.022 H16 A1A5Y 42 
A1A5Y H17 H16 H 0 1 N N N N N N 17.496 -1.700 -1.514 -4.568 3.305  -1.131 H17 A1A5Y 43 
A1A5Y H18 H17 H 0 1 N N N N N N 18.765 -0.449 -1.286 -2.812 3.636  -1.108 H18 A1A5Y 44 
A1A5Y H3  H18 H 0 1 N N N N N N 15.101 5.521  7.558  5.306  -0.922 -2.450 H3  A1A5Y 45 
A1A5Y H2  H19 H 0 1 N N N N N N 15.698 6.601  6.252  4.753  0.757  -2.250 H2  A1A5Y 46 
A1A5Y H6  H20 H 0 1 N N N N N N 16.361 2.998  3.578  0.702  -0.007 -1.629 H6  A1A5Y 47 
A1A5Y H8  H21 H 0 1 N N N N N N 14.877 -0.340 2.760  -0.215 -1.103 -0.115 H8  A1A5Y 48 
A1A5Y H7  H22 H 0 1 N N N N N N 14.083 1.260  2.949  -1.506 -1.347 -1.318 H7  A1A5Y 49 
A1A5Y H23 H23 H 0 1 N N N N N N 11.948 -1.720 4.000  -0.203 -4.718 0.306  H23 A1A5Y 50 
# 
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 
A1A5Y C16 C17 SING N N 1  
A1A5Y C16 C15 SING N N 2  
A1A5Y C17 C13 SING N N 3  
A1A5Y C12 C13 SING N N 4  
A1A5Y C12 C11 SING N N 5  
A1A5Y O2  C7  DOUB N N 6  
A1A5Y C13 N1  SING N N 7  
A1A5Y C13 C14 SING N N 8  
A1A5Y C11 C9  SING N N 9  
A1A5Y C15 C14 SING N N 10 
A1A5Y F1  C18 SING N N 11 
A1A5Y C7  N1  SING N N 12 
A1A5Y C7  C6  SING N N 13 
A1A5Y N1  C8  SING N N 14 
A1A5Y C9  C8  SING N N 15 
A1A5Y C9  C10 SING N N 16 
A1A5Y C18 C6  DOUB Y N 17 
A1A5Y C18 C19 SING Y N 18 
A1A5Y C6  C5  SING Y N 19 
A1A5Y O3  C10 DOUB N N 20 
A1A5Y C10 O4  SING N N 21 
A1A5Y C19 C20 DOUB Y N 22 
A1A5Y C5  C4  DOUB Y N 23 
A1A5Y C20 C4  SING Y N 24 
A1A5Y C20 N2  SING N N 25 
A1A5Y C4  C3  SING N N 26 
A1A5Y N2  C1  SING N N 27 
A1A5Y C3  C2  SING N N 28 
A1A5Y C1  C2  SING N N 29 
A1A5Y C1  O1  DOUB N N 30 
A1A5Y N2  H22 SING N N 31 
A1A5Y C3  H5  SING N N 32 
A1A5Y C3  H4  SING N N 33 
A1A5Y C9  H1  SING N N 34 
A1A5Y C12 H12 SING N N 35 
A1A5Y C12 H11 SING N N 36 
A1A5Y C14 H13 SING N N 37 
A1A5Y C14 H14 SING N N 38 
A1A5Y C17 H20 SING N N 39 
A1A5Y C17 H19 SING N N 40 
A1A5Y C19 H21 SING N N 41 
A1A5Y C11 H9  SING N N 42 
A1A5Y C11 H10 SING N N 43 
A1A5Y C15 H15 SING N N 44 
A1A5Y C15 H16 SING N N 45 
A1A5Y C16 H17 SING N N 46 
A1A5Y C16 H18 SING N N 47 
A1A5Y C2  H3  SING N N 48 
A1A5Y C2  H2  SING N N 49 
A1A5Y C5  H6  SING N N 50 
A1A5Y C8  H8  SING N N 51 
A1A5Y C8  H7  SING N N 52 
A1A5Y O4  H23 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 
A1A5Y SMILES           ACDLabs              14.52   "O=C1CCc2cc(c(F)cc2N1)C(=O)N1CC(CCC21CCCC2)C(=O)O"                                                                                                           
A1A5Y InChI            InChI                1.06    "InChI=1S/C20H23FN2O4/c21-15-10-16-12(3-4-17(24)22-16)9-14(15)18(25)23-11-13(19(26)27)5-8-20(23)6-1-2-7-20/h9-10,13H,1-8,11H2,(H,22,24)(H,26,27)/t13-/m1/s1" 
A1A5Y InChIKey         InChI                1.06    AFASOUBUNOHZTJ-CYBMUJFWSA-N                                                                                                                                  
A1A5Y SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC2(CCCC2)N(C1)C(=O)c3cc4CCC(=O)Nc4cc3F"                                                                                                      
A1A5Y SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC2(CCCC2)N(C1)C(=O)c3cc4CCC(=O)Nc4cc3F"                                                                                                        
A1A5Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c2c(cc(c1C(=O)N3C[C@@H](CCC34CCCC4)C(=O)O)F)NC(=O)CC2"                                                                                                    
A1A5Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c2c(cc(c1C(=O)N3CC(CCC34CCCC4)C(=O)O)F)NC(=O)CC2"                                                                                                         
# 
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 
A1A5Y "SYSTEMATIC NAME" ACDLabs              14.52   "(8R)-6-(7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-azaspiro[4.5]decane-8-carboxylic acid"                    
A1A5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(8~{R})-6-[(7-fluoranyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)carbonyl]-6-azaspiro[4.5]decane-8-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A5Y "Create component" 2024-09-10 RCSB 
A1A5Y "Initial release"  2025-06-11 RCSB 
# 
