data_A1BE9
# 
_chem_comp.id                                    A1BE9 
_chem_comp.name                                  "1-[(1S,4S)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        201.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE9 
_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        7HLI 
_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 
A1BE9 C10  C1  C 0 1 Y N N N N N -45.870 -7.559 -28.404 0.916  -0.463 0.453  C10  A1BE9 1  
A1BE9 C13  C2  C 0 1 Y N N N N N -43.301 -6.405 -28.640 3.355  -0.589 -0.802 C13  A1BE9 2  
A1BE9 C15  C3  C 0 1 Y N N N N N -45.751 -6.333 -28.281 1.328  0.570  -0.389 C15  A1BE9 3  
A1BE9 C01  C4  C 0 1 N N N N N N -50.253 -7.396 -30.557 -3.397 -0.441 -1.424 C01  A1BE9 4  
A1BE9 C02  C5  C 0 1 N N N N N N -49.208 -8.203 -29.765 -2.492 -0.720 -0.252 C02  A1BE9 5  
A1BE9 C05  C6  C 0 1 N N N N N N -48.000 -6.045 -29.053 -0.993 1.082  -1.015 C05  A1BE9 6  
A1BE9 C06  C7  C 0 1 N N S N N N -46.993 -5.602 -28.005 0.329  1.700  -0.511 C06  A1BE9 7  
A1BE9 C07  C8  C 0 1 N N N N N N -47.128 -5.714 -27.616 0.067  2.224  0.912  C07  A1BE9 8  
A1BE9 C08  C9  C 0 1 N N N N N N -47.344 -7.875 -27.429 -0.379 1.092  1.836  C08  A1BE9 9  
A1BE9 C09  C10 C 0 1 N N R N N N -47.132 -8.119 -28.276 -0.453 -0.239 1.064  C09  A1BE9 10 
A1BE9 C11  C11 C 0 1 Y N N N N N -44.626 -8.330 -28.666 1.710  -1.551 0.665  C11  A1BE9 11 
A1BE9 C12  C12 C 0 1 Y N N N N N -43.398 -7.728 -28.770 2.944  -1.614 0.029  C12  A1BE9 12 
A1BE9 C14  C13 C 0 1 Y N N N N N -44.434 -5.667 -28.423 2.539  0.514  -1.018 C14  A1BE9 13 
A1BE9 N04  N1  N 0 1 N N N N N N -48.127 -7.502 -29.026 -1.370 0.006  -0.079 N04  A1BE9 14 
A1BE9 O03  O1  O 0 1 N N N N N N -49.307 -9.384 -29.740 -2.774 -1.598 0.536  O03  A1BE9 15 
A1BE9 H131 H1  H 0 0 N N N N N N -42.338 -5.920 -28.705 4.317  -0.648 -1.291 H131 A1BE9 16 
A1BE9 H013 H2  H 0 0 N N N N N N -50.982 -8.084 -31.010 -2.983 0.375  -2.016 H013 A1BE9 17 
A1BE9 H011 H3  H 0 0 N N N N N N -50.774 -6.705 -29.878 -3.476 -1.335 -2.043 H011 A1BE9 18 
A1BE9 H012 H4  H 0 0 N N N N N N -49.750 -6.822 -31.349 -4.386 -0.162 -1.061 H012 A1BE9 19 
A1BE9 H052 H5  H 0 0 N N N N N N -47.657 -5.726 -30.048 -1.773 1.843  -1.036 H052 A1BE9 20 
A1BE9 H051 H6  H 0 0 N N N N N N -48.977 -5.588 -28.838 -0.852 0.670  -2.014 H051 A1BE9 21 
A1BE9 H061 H7  H 0 0 N N N N N N -46.732 -4.606 -28.393 0.687  2.484  -1.178 H061 A1BE9 22 
A1BE9 H072 H8  H 0 0 N N N N N N -46.399 -5.363 -26.871 0.982  2.668  1.304  H072 A1BE9 23 
A1BE9 H071 H9  H 0 0 N N N N N N -48.103 -5.241 -27.427 -0.713 2.985  0.876  H071 A1BE9 24 
A1BE9 H082 H10 H 0 0 N N N N N N -46.643 -8.296 -26.693 0.335  0.994  2.654  H082 A1BE9 25 
A1BE9 H081 H11 H 0 0 N N N N N N -48.372 -8.164 -27.163 -1.362 1.327  2.243  H081 A1BE9 26 
A1BE9 H091 H12 H 0 0 N N N N N N -47.084 -9.184 -28.548 -0.768 -1.070 1.695  H091 A1BE9 27 
A1BE9 H111 H13 H 0 0 N N N N N N -44.692 -9.402 -28.778 1.385  -2.350 1.315  H111 A1BE9 28 
A1BE9 H121 H14 H 0 0 N N N N N N -42.515 -8.322 -28.956 3.588  -2.466 0.190  H121 A1BE9 29 
A1BE9 H141 H15 H 0 0 N N N N N N -44.368 -4.591 -28.355 2.856  1.313  -1.671 H141 A1BE9 30 
# 
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 
A1BE9 C02 C01  SING N N 1  
A1BE9 O03 C02  DOUB N N 2  
A1BE9 N04 C02  SING N N 3  
A1BE9 C05 N04  SING N N 4  
A1BE9 C06 C05  SING N N 5  
A1BE9 C07 C06  SING N N 6  
A1BE9 C08 C07  SING N N 7  
A1BE9 C09 C08  SING N N 8  
A1BE9 C10 C09  SING N N 9  
A1BE9 C11 C10  DOUB Y N 10 
A1BE9 C12 C11  SING Y N 11 
A1BE9 C13 C12  DOUB Y N 12 
A1BE9 C14 C13  SING Y N 13 
A1BE9 C15 C14  DOUB Y N 14 
A1BE9 N04 C09  SING N N 15 
A1BE9 C06 C15  SING N N 16 
A1BE9 C10 C15  SING Y N 17 
A1BE9 C13 H131 SING N N 18 
A1BE9 C01 H013 SING N N 19 
A1BE9 C01 H011 SING N N 20 
A1BE9 C01 H012 SING N N 21 
A1BE9 C05 H052 SING N N 22 
A1BE9 C05 H051 SING N N 23 
A1BE9 C06 H061 SING N N 24 
A1BE9 C07 H072 SING N N 25 
A1BE9 C07 H071 SING N N 26 
A1BE9 C08 H082 SING N N 27 
A1BE9 C08 H081 SING N N 28 
A1BE9 C09 H091 SING N N 29 
A1BE9 C11 H111 SING N N 30 
A1BE9 C12 H121 SING N N 31 
A1BE9 C14 H141 SING N N 32 
# 
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 
A1BE9 SMILES           ACDLabs              14.52   "CC(=O)N1CC2CCC1c1ccccc12"                                                              
A1BE9 InChI            InChI                1.06    "InChI=1S/C13H15NO/c1-9(15)14-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-5,10,13H,6-8H2,1H3" 
A1BE9 InChIKey         InChI                1.06    ZHZWNSMXXNQTPO-UHFFFAOYSA-N                                                             
A1BE9 SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1C[C@H]2CC[C@@H]1c3ccccc23"                                                     
A1BE9 SMILES           CACTVS               3.385   "CC(=O)N1C[CH]2CC[CH]1c3ccccc23"                                                        
A1BE9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1C[C@H]2CC[C@@H]1c3c2cccc3"                                                     
A1BE9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CC2CCC1c3c2cccc3"                                                              
# 
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 
A1BE9 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(1S,4S)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one" 
A1BE9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(1~{S},8~{R})-9-azatricyclo[6.2.2.0^{2,7}]dodeca-2,4,6-trien-9-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 
A1BE9 "Create component" 2024-11-04 RCSB 
A1BE9 "Initial release"  2024-11-27 RCSB 
# 
