data_A1BCA
# 
_chem_comp.id                                    A1BCA 
_chem_comp.name                                  "(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        245.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCA 
_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        9DTF 
_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 
A1BCA C13 C1  C 0 1 Y N N N N N 26.430 1.105  22.410 -3.464 1.015  -0.939 C13 A1BCA 1  
A1BCA C15 C2  C 0 1 Y N N N N N 24.250 0.366  21.755 -5.264 0.608  0.587  C15 A1BCA 2  
A1BCA C17 C3  C 0 1 Y N N N N N 25.092 -0.148 23.966 -3.473 -0.970 0.400  C17 A1BCA 3  
A1BCA C02 C4  C 0 1 N N N N N N 30.805 4.227  27.091 3.619  1.190  0.211  C02 A1BCA 4  
A1BCA C05 C5  C 0 1 N N N N N N 29.141 2.856  28.035 3.141  -0.943 -0.209 C05 A1BCA 5  
A1BCA C07 C6  C 0 1 N N S N N N 28.986 2.843  26.549 1.868  -0.210 0.109  C07 A1BCA 6  
A1BCA C08 C7  C 0 1 N N N N N N 27.642 3.433  26.328 1.135  -0.828 1.306  C08 A1BCA 7  
A1BCA C09 C8  C 0 1 N N N N N N 26.855 2.349  25.543 -0.361 -0.738 0.941  C09 A1BCA 8  
A1BCA C11 C9  C 0 1 N N N N N N 27.376 0.589  24.757 -1.559 -0.592 -1.169 C11 A1BCA 9  
A1BCA C12 C10 C 0 1 Y N N N N N 26.256 0.512  23.682 -2.868 -0.170 -0.552 C12 A1BCA 10 
A1BCA C14 C11 C 0 1 Y N N N N N 25.415 1.026  21.462 -4.662 1.405  -0.369 C14 A1BCA 11 
A1BCA C16 C12 C 0 1 Y N N N N N 24.079 -0.228 23.017 -4.668 -0.578 0.974  C16 A1BCA 12 
A1BCA C18 C13 C 0 1 N N N N N N 28.991 1.697  25.913 0.857  -0.299 -1.044 C18 A1BCA 13 
A1BCA N01 N1  N 0 1 N N N N N N 30.010 3.682  25.988 2.279  1.167  0.368  N01 A1BCA 14 
A1BCA N04 N2  N 0 1 N N N N N N 30.253 3.705  28.355 4.116  -0.010 -0.118 N04 A1BCA 15 
A1BCA N10 N3  N 0 1 N N N N N N 27.732 1.690  24.931 -0.448 -0.058 -0.371 N10 A1BCA 16 
A1BCA O03 O1  O 0 1 N N N N N N 31.701 4.935  26.990 4.299  2.189  0.347  O03 A1BCA 17 
A1BCA O06 O2  O 0 1 N N N N N N 28.470 2.279  28.807 3.267  -2.116 -0.487 O06 A1BCA 18 
A1BCA H1  H1  H 0 1 N N N N N N 27.350 1.619  22.175 -2.992 1.640  -1.683 H1  A1BCA 19 
A1BCA H2  H2  H 0 1 N N N N N N 23.464 0.303  21.017 -6.198 0.914  1.035  H2  A1BCA 20 
A1BCA H3  H3  H 0 1 N N N N N N 24.959 -0.610 24.933 -3.007 -1.896 0.702  H3  A1BCA 21 
A1BCA H4  H4  H 0 1 N N N N N N 27.718 4.359  25.739 1.432  -1.868 1.437  H4  A1BCA 22 
A1BCA H5  H5  H 0 1 N N N N N N 27.151 3.648  27.288 1.341  -0.258 2.212  H5  A1BCA 23 
A1BCA H6  H6  H 0 1 N N N N N N 26.157 2.816  24.833 -0.787 -1.739 0.869  H6  A1BCA 24 
A1BCA H7  H7  H 0 1 N N N N N N 26.296 1.701  26.234 -0.894 -0.162 1.697  H7  A1BCA 25 
A1BCA H8  H8  H 0 1 N N N N N N 26.990 0.185  25.704 -1.501 -1.680 -1.190 H8  A1BCA 26 
A1BCA H9  H9  H 0 1 N N N N N N 28.233 -0.015 24.423 -1.495 -0.205 -2.185 H9  A1BCA 27 
A1BCA H10 H10 H 0 1 N N N N N N 25.545 1.486  20.493 -5.128 2.331  -0.671 H10 A1BCA 28 
A1BCA H11 H11 H 0 1 N N N N N N 23.161 -0.747 23.250 -5.136 -1.198 1.724  H11 A1BCA 29 
A1BCA H12 H12 H 0 1 N N N N N N 28.912 0.868  26.632 1.054  0.472  -1.789 H12 A1BCA 30 
A1BCA H13 H13 H 0 1 N N N N N N 29.920 1.593  25.334 0.880  -1.289 -1.501 H13 A1BCA 31 
A1BCA H14 H14 H 0 1 N N N N N N 30.154 3.862  25.015 1.706  1.912  0.604  H14 A1BCA 32 
A1BCA H15 H15 H 0 1 N N N N N N 30.594 3.907  29.273 5.057  -0.188 -0.272 H15 A1BCA 33 
# 
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 
A1BCA C14 C15 DOUB Y N 1  
A1BCA C14 C13 SING Y N 2  
A1BCA C15 C16 SING Y N 3  
A1BCA C13 C12 DOUB Y N 4  
A1BCA C16 C17 DOUB Y N 5  
A1BCA C12 C17 SING Y N 6  
A1BCA C12 C11 SING N N 7  
A1BCA C11 N10 SING N N 8  
A1BCA N10 C09 SING N N 9  
A1BCA N10 C18 SING N N 10 
A1BCA C09 C08 SING N N 11 
A1BCA C18 C07 SING N N 12 
A1BCA N01 C07 SING N N 13 
A1BCA N01 C02 SING N N 14 
A1BCA C08 C07 SING N N 15 
A1BCA C07 C05 SING N N 16 
A1BCA O03 C02 DOUB N N 17 
A1BCA C02 N04 SING N N 18 
A1BCA C05 N04 SING N N 19 
A1BCA C05 O06 DOUB N N 20 
A1BCA C13 H1  SING N N 21 
A1BCA C15 H2  SING N N 22 
A1BCA C17 H3  SING N N 23 
A1BCA C08 H4  SING N N 24 
A1BCA C08 H5  SING N N 25 
A1BCA C09 H6  SING N N 26 
A1BCA C09 H7  SING N N 27 
A1BCA C11 H8  SING N N 28 
A1BCA C11 H9  SING N N 29 
A1BCA C14 H10 SING N N 30 
A1BCA C16 H11 SING N N 31 
A1BCA C18 H12 SING N N 32 
A1BCA C18 H13 SING N N 33 
A1BCA N01 H14 SING N N 34 
A1BCA N04 H15 SING N N 35 
# 
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 
A1BCA SMILES           ACDLabs              14.52 "O=C1NC(=O)NC21CCN(C2)Cc1ccccc1"                                                                                     
A1BCA InChI            InChI                1.06  "InChI=1S/C13H15N3O2/c17-11-13(15-12(18)14-11)6-7-16(9-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17,18)/t13-/m0/s1" 
A1BCA InChIKey         InChI                1.06  RZHBDUGHJGKVFY-ZDUSSCGKSA-N                                                                                          
A1BCA SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=O)[C@@]2(CCN(Cc3ccccc3)C2)N1"                                                                               
A1BCA SMILES           CACTVS               3.385 "O=C1NC(=O)[C]2(CCN(Cc3ccccc3)C2)N1"                                                                                 
A1BCA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CC[C@]3(C2)C(=O)NC(=O)N3"                                                                              
A1BCA SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCC3(C2)C(=O)NC(=O)N3"                                                                                 
# 
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 
A1BCA "SYSTEMATIC NAME" ACDLabs              14.52 "(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione"            
A1BCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S})-7-(phenylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-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 
A1BCA "Create component" 2024-10-03 RCSB 
A1BCA "Initial release"  2025-06-04 RCSB 
# 
