data_A1BDN
# 
_chem_comp.id                                    A1BDN 
_chem_comp.name                                  "1'H-spiro[cyclopentane-1,2'-quinazolin]-4'(3'H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        202.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDN 
_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        7HL7 
_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 
A1BDN N1  N1  N 0 1 N N N N N N -13.783 -36.512 -19.629 0.251  1.108  -0.720 N1  A1BDN 1  
A1BDN C4  C1  C 0 1 N N N N N N -11.789 -38.629 -21.648 3.789  0.450  -0.078 C4  A1BDN 2  
A1BDN C5  C2  C 0 1 N N N N N N -11.821 -37.795 -20.371 2.613  0.518  -1.070 C5  A1BDN 3  
A1BDN C6  C3  C 0 1 Y N N N N N -14.543 -35.356 -19.543 -1.050 0.806  -0.329 C6  A1BDN 4  
A1BDN C7  C4  C 0 1 Y N N N N N -15.824 -35.368 -18.992 -2.023 1.784  -0.211 C7  A1BDN 5  
A1BDN C8  C5  C 0 1 Y N N N N N -16.531 -34.183 -18.868 -3.300 1.433  0.182  C8  A1BDN 6  
A1BDN C10 C6  C 0 1 Y N N N N N -14.712 -32.957 -19.842 -2.657 -0.875 0.345  C10 A1BDN 7  
A1BDN N   N2  N 0 1 N N N N N N -12.068 -35.338 -20.739 0.973  -1.162 -0.333 N   A1BDN 8  
A1BDN C   C7  C 0 1 N N N N N N -12.658 -34.136 -20.616 -0.310 -1.555 -0.196 C   A1BDN 9  
A1BDN O   O1  O 0 1 N N N N N N -12.104 -33.107 -20.988 -0.595 -2.737 -0.204 O   A1BDN 10 
A1BDN C1  C8  C 0 1 N N N N N N -12.770 -36.625 -20.675 1.338  0.247  -0.254 C1  A1BDN 11 
A1BDN C11 C9  C 0 1 Y N N N N N -13.989 -34.137 -19.990 -1.365 -0.536 -0.052 C11 A1BDN 12 
A1BDN C2  C10 C 0 1 N N N N N N -13.426 -36.957 -22.022 1.714  0.617  1.197  C2  A1BDN 13 
A1BDN C3  C11 C 0 1 N N N N N N -13.104 -38.423 -22.269 3.182  0.131  1.304  C3  A1BDN 14 
A1BDN C9  C12 C 0 1 Y N N N N N -15.976 -32.988 -19.282 -3.614 0.112  0.459  C9  A1BDN 15 
A1BDN H9  H1  H 0 1 N N N N N N -14.421 -37.272 -19.757 0.433  1.871  -1.291 H9  A1BDN 16 
A1BDN H5  H2  H 0 1 N N N N N N -11.635 -39.692 -21.412 4.481  -0.340 -0.373 H5  A1BDN 17 
A1BDN H6  H3  H 0 1 N N N N N N -10.987 -38.282 -22.316 4.308  1.408  -0.047 H6  A1BDN 18 
A1BDN H7  H4  H 0 1 N N N N N N -12.203 -38.392 -19.530 2.564  1.508  -1.523 H7  A1BDN 19 
A1BDN H8  H5  H 0 1 N N N N N N -10.815 -37.422 -20.129 2.731  -0.242 -1.843 H8  A1BDN 20 
A1BDN H10 H6  H 0 1 N N N N N N -16.264 -36.298 -18.663 -1.784 2.815  -0.425 H10 A1BDN 21 
A1BDN H11 H7  H 0 1 N N N N N N -17.524 -34.194 -18.444 -4.060 2.195  0.274  H11 A1BDN 22 
A1BDN H13 H8  H 0 1 N N N N N N -14.286 -32.018 -20.164 -2.907 -1.903 0.561  H13 A1BDN 23 
A1BDN H   H9  H 0 1 N N N N N N -11.079 -35.356 -20.885 1.665  -1.826 -0.477 H   A1BDN 24 
A1BDN H1  H10 H 0 1 N N N N N N -14.514 -36.804 -21.970 1.652  1.695  1.349  H1  A1BDN 25 
A1BDN H2  H11 H 0 1 N N N N N N -13.006 -36.329 -22.821 1.079  0.089  1.907  H2  A1BDN 26 
A1BDN H4  H12 H 0 1 N N N N N N -13.860 -39.070 -21.800 3.215  -0.941 1.497  H4  A1BDN 27 
A1BDN H3  H13 H 0 1 N N N N N N -13.060 -38.634 -23.348 3.708  0.677  2.087  H3  A1BDN 28 
A1BDN H12 H14 H 0 1 N N N N N N -16.534 -32.070 -19.167 -4.617 -0.147 0.766  H12 A1BDN 29 
# 
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 
A1BDN C   O   DOUB N N 1  
A1BDN C   N   SING N N 2  
A1BDN N   C1  SING N N 3  
A1BDN C1  C2  SING N N 4  
A1BDN C2  C3  SING N N 5  
A1BDN C3  C4  SING N N 6  
A1BDN C4  C5  SING N N 7  
A1BDN C5  C1  SING N N 8  
A1BDN C1  N1  SING N N 9  
A1BDN N1  C6  SING N N 10 
A1BDN C6  C7  SING Y N 11 
A1BDN C7  C8  DOUB Y N 12 
A1BDN C8  C9  SING Y N 13 
A1BDN C9  C10 DOUB Y N 14 
A1BDN C10 C11 SING Y N 15 
A1BDN C11 C   SING N N 16 
A1BDN C6  C11 DOUB Y N 17 
A1BDN N1  H9  SING N N 18 
A1BDN C4  H5  SING N N 19 
A1BDN C4  H6  SING N N 20 
A1BDN C5  H7  SING N N 21 
A1BDN C5  H8  SING N N 22 
A1BDN C7  H10 SING N N 23 
A1BDN C8  H11 SING N N 24 
A1BDN C10 H13 SING N N 25 
A1BDN N   H   SING N N 26 
A1BDN C2  H1  SING N N 27 
A1BDN C2  H2  SING N N 28 
A1BDN C3  H4  SING N N 29 
A1BDN C3  H3  SING N N 30 
A1BDN C9  H12 SING N N 31 
# 
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 
A1BDN SMILES           ACDLabs              14.52   "O=C1NC2(CCCC2)Nc2ccccc12"                                                                         
A1BDN InChI            InChI                1.06    "InChI=1S/C12H14N2O/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)" 
A1BDN InChIKey         InChI                1.06    BGYVTOPASJGSEB-UHFFFAOYSA-N                                                                        
A1BDN SMILES_CANONICAL CACTVS               3.385   "O=C1NC2(CCCC2)Nc3ccccc13"                                                                         
A1BDN SMILES           CACTVS               3.385   "O=C1NC2(CCCC2)Nc3ccccc13"                                                                         
A1BDN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(=O)NC3(N2)CCCC3"                                                                     
A1BDN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(=O)NC3(N2)CCCC3"                                                                     
# 
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 
A1BDN "SYSTEMATIC NAME" ACDLabs              14.52   "1'H-spiro[cyclopentane-1,2'-quinazolin]-4'(3'H)-one"   
A1BDN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-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 
A1BDN "Create component" 2024-10-15 RCSB 
A1BDN "Initial release"  2024-10-30 RCSB 
# 
