data_A1ABU
# 
_chem_comp.id                                    A1ABU 
_chem_comp.name                                  "1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        231.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABU 
_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        7GTN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ABU C10  C1  C 0 1 Y N N N N N 22.122 -14.538 -16.349 2.966  1.543  0.416  C10  A1ABU 1  
A1ABU C13  C2  C 0 1 N N N N N N 19.375 -10.112 -13.898 -0.442 0.591  -0.989 C13  A1ABU 2  
A1ABU C17  C3  C 0 1 N N N N N N 20.290 -10.833 -11.596 -1.387 0.776  1.325  C17  A1ABU 3  
A1ABU C02  C4  C 0 1 N N N N N N 18.210 -11.507 -12.381 -1.902 -1.216 -0.083 C02  A1ABU 4  
A1ABU C04  C5  C 0 1 N N N N N N 19.372 -13.542 -12.837 0.131  -2.274 0.150  C04  A1ABU 5  
A1ABU C06  C6  C 0 1 Y N N N N N 20.757 -13.043 -14.918 1.499  -0.354 0.422  C06  A1ABU 6  
A1ABU C07  C7  C 0 1 Y N N N N N 20.331 -12.451 -16.166 2.435  -1.078 -0.306 C07  A1ABU 7  
A1ABU C08  C8  C 0 1 Y N N N N N 20.778 -12.876 -17.427 3.635  -0.492 -0.660 C08  A1ABU 8  
A1ABU C09  C9  C 0 1 Y N N N N N 21.685 -13.933 -17.532 3.898  0.818  -0.304 C09  A1ABU 9  
A1ABU C11  C10 C 0 1 Y N N N N N 21.668 -14.108 -15.096 1.769  0.960  0.782  C11  A1ABU 10 
A1ABU C12  C11 C 0 1 N N N N N N 19.774 -11.254 -12.965 -0.858 -0.181 0.260  C12  A1ABU 11 
A1ABU C14  C12 C 0 1 N N N N N N 20.499 -9.109  -13.967 -1.630 1.413  -1.495 C14  A1ABU 12 
A1ABU C16  C13 C 0 1 N N N N N N 20.547 -9.337  -11.493 -2.544 1.592  0.743  C16  A1ABU 13 
A1ABU N03  N1  N 0 1 N N N N N N 18.129 -12.822 -12.369 -1.302 -2.424 -0.132 N03  A1ABU 14 
A1ABU N05  N2  N 0 1 N N N N N N 20.235 -12.538 -13.607 0.289  -0.947 0.790  N05  A1ABU 15 
A1ABU N15  N3  N 0 1 N N N N N N 21.121 -8.672  -12.684 -2.078 2.329  -0.439 N15  A1ABU 16 
A1ABU O01  O1  O 0 1 N N N N N N 17.380 -10.601 -12.053 -3.078 -0.998 -0.281 O01  A1ABU 17 
A1ABU H101 H1  H 0 0 N N N N N N 22.826 -15.355 -16.403 3.177  2.564  0.697  H101 A1ABU 18 
A1ABU H131 H2  H 0 0 N N N N N N 18.469 -9.622  -13.513 0.385  1.258  -0.745 H131 A1ABU 19 
A1ABU H132 H3  H 0 0 N N N N N N 19.177 -10.511 -14.904 -0.127 -0.110 -1.762 H132 A1ABU 20 
A1ABU H171 H4  H 0 0 N N N N N N 19.544 -11.114 -10.838 -1.740 0.206  2.184  H171 A1ABU 21 
A1ABU H172 H5  H 0 0 N N N N N N 21.232 -11.365 -11.397 -0.589 1.449  1.638  H172 A1ABU 22 
A1ABU H042 H6  H 0 0 N N N N N N 19.094 -14.378 -13.495 0.464  -3.059 0.828  H042 A1ABU 23 
A1ABU H041 H7  H 0 0 N N N N N N 19.930 -13.927 -11.971 0.702  -2.313 -0.778 H041 A1ABU 24 
A1ABU H071 H8  H 0 0 N N N N N N 19.627 -11.633 -16.126 2.229  -2.099 -0.588 H071 A1ABU 25 
A1ABU H081 H9  H 0 0 N N N N N N 20.419 -12.384 -18.319 4.364  -1.054 -1.225 H081 A1ABU 26 
A1ABU H091 H10 H 0 0 N N N N N N 22.037 -14.272 -18.495 4.833  1.277  -0.589 H091 A1ABU 27 
A1ABU H111 H11 H 0 0 N N N N N N 22.034 -14.618 -14.218 1.043  1.525  1.349  H111 A1ABU 28 
A1ABU H141 H12 H 0 0 N N N N N N 21.295 -9.551  -14.584 -1.327 1.988  -2.371 H141 A1ABU 29 
A1ABU H142 H13 H 0 0 N N N N N N 20.106 -8.210  -14.464 -2.447 0.743  -1.765 H142 A1ABU 30 
A1ABU H161 H14 H 0 0 N N N N N N 21.242 -9.176  -10.656 -3.354 0.921  0.456  H161 A1ABU 31 
A1ABU H162 H15 H 0 0 N N N N N N 19.586 -8.849  -11.271 -2.905 2.297  1.492  H162 A1ABU 32 
A1ABU H031 H16 H 0 0 N N N N N N 17.306 -13.307 -12.072 -1.750 -3.263 -0.323 H031 A1ABU 33 
A1ABU H1   H17 H 0 1 N N N N N N 22.099 -8.877  -12.720 -1.348 2.982  -0.193 H1   A1ABU 34 
# 
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 
A1ABU C09 C08  DOUB Y N 1  
A1ABU C09 C10  SING Y N 2  
A1ABU C08 C07  SING Y N 3  
A1ABU C10 C11  DOUB Y N 4  
A1ABU C07 C06  DOUB Y N 5  
A1ABU C11 C06  SING Y N 6  
A1ABU C06 N05  SING N N 7  
A1ABU C14 C13  SING N N 8  
A1ABU C14 N15  SING N N 9  
A1ABU C13 C12  SING N N 10 
A1ABU N05 C12  SING N N 11 
A1ABU N05 C04  SING N N 12 
A1ABU C12 C02  SING N N 13 
A1ABU C12 C17  SING N N 14 
A1ABU C04 N03  SING N N 15 
A1ABU N15 C16  SING N N 16 
A1ABU C02 N03  SING N N 17 
A1ABU C02 O01  DOUB N N 18 
A1ABU C17 C16  SING N N 19 
A1ABU C10 H101 SING N N 20 
A1ABU C13 H131 SING N N 21 
A1ABU C13 H132 SING N N 22 
A1ABU C17 H171 SING N N 23 
A1ABU C17 H172 SING N N 24 
A1ABU C04 H042 SING N N 25 
A1ABU C04 H041 SING N N 26 
A1ABU C07 H071 SING N N 27 
A1ABU C08 H081 SING N N 28 
A1ABU C09 H091 SING N N 29 
A1ABU C11 H111 SING N N 30 
A1ABU C14 H141 SING N N 31 
A1ABU C14 H142 SING N N 32 
A1ABU C16 H161 SING N N 33 
A1ABU C16 H162 SING N N 34 
A1ABU N03 H031 SING N N 35 
A1ABU N15 H1   SING N N 36 
# 
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 
A1ABU SMILES           ACDLabs              12.01 "O=C1NCN(c2ccccc2)C21CCNCC2"                                                                       
A1ABU InChI            InChI                1.06  "InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)" 
A1ABU InChIKey         InChI                1.06  HTQWGIHCFPWKAS-UHFFFAOYSA-N                                                                        
A1ABU SMILES_CANONICAL CACTVS               3.385 "O=C1NCN(c2ccccc2)C13CCNCC3"                                                                       
A1ABU SMILES           CACTVS               3.385 "O=C1NCN(c2ccccc2)C13CCNCC3"                                                                       
A1ABU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CNC(=O)C23CCNCC3"                                                                     
A1ABU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N2CNC(=O)C23CCNCC3"                                                                     
# 
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 
A1ABU "SYSTEMATIC NAME" ACDLabs              12.01 "1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" 
A1ABU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABU "Create component" 2024-01-04 RCSB 
A1ABU "Initial release"  2024-01-24 RCSB 
# 
