data_A1B58
# 
_chem_comp.id                                    A1B58 
_chem_comp.name                                  "(1s,5s)-3-[(2-chlorophenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        292.761 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B58 
_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        7I7P 
_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 
A1B58 N1  N1  N  0 1 N N N N N N 10.208 13.125 22.301 0.944  -0.535 -0.145 N1  A1B58 1  
A1B58 C4  C1  C  0 1 N N N N N N 9.420  12.084 24.383 -1.365 -0.423 -1.024 C4  A1B58 2  
A1B58 C5  C2  C  0 1 Y N N N N N 8.573  10.934 24.882 -2.669 0.232  -0.647 C5  A1B58 3  
A1B58 C6  C3  C  0 1 Y N N N N N 7.596  11.156 25.853 -3.068 1.393  -1.281 C6  A1B58 4  
A1B58 C7  C4  C  0 1 Y N N N N N 6.858  10.111 26.383 -4.264 1.994  -0.936 C7  A1B58 5  
A1B58 C8  C5  C  0 1 Y N N N N N 7.067  8.823  25.939 -5.062 1.434  0.045  C8  A1B58 6  
A1B58 C10 C6  C  0 1 Y N N N N N 8.770  9.618  24.467 -3.470 -0.333 0.329  C10 A1B58 7  
A1B58 C13 C7  C  0 1 N N N N N N 11.683 15.478 21.421 3.779  -1.275 -0.643 C13 A1B58 8  
A1B58 CL  CL1 CL 0 0 N N N N N N 10.037 9.242  23.341 -2.972 -1.795 1.122  CL  A1B58 9  
A1B58 C9  C8  C  0 1 Y N N N N N 8.023  8.568  24.973 -4.664 0.272  0.679  C9  A1B58 10 
A1B58 C3  C9  C  0 1 N N N N N N 9.252  12.365 22.897 -0.310 -0.060 -0.011 C3  A1B58 11 
A1B58 O1  O1  O  0 1 N N N N N N 8.280  11.945 22.284 -0.589 0.659  0.925  O1  A1B58 12 
A1B58 C2  C10 C  0 1 N N N N N N 9.972  13.648 20.950 2.004  -0.202 0.827  C2  A1B58 13 
A1B58 C11 C11 C  0 1 N N N N N N 11.476 13.473 22.957 1.320  -1.418 -1.268 C11 A1B58 14 
A1B58 C12 C12 C  0 1 N N N N N N 12.418 14.275 22.064 2.726  -0.988 -1.730 C12 A1B58 15 
A1B58 C14 C13 C  0 1 N N N N N N 12.478 13.641 20.650 2.971  0.502  -1.413 C14 A1B58 16 
A1B58 C1  C14 C  0 1 N N N N N N 11.169 14.442 20.374 3.299  0.030  0.024  C1  A1B58 17 
A1B58 C   C15 C  0 1 N N N N N N 10.821 14.806 18.932 4.356  0.812  0.760  C   A1B58 18 
A1B58 O   O2  O  0 1 N N N N N N 10.528 15.962 18.631 5.492  0.391  0.817  O   A1B58 19 
A1B58 N   N2  N  0 1 N N N N N N 10.835 13.828 18.041 4.039  1.979  1.355  N   A1B58 20 
A1B58 H6  H1  H  0 1 N N N N N N 10.477 11.846 24.575 -1.494 -1.505 -1.043 H6  A1B58 21 
A1B58 H5  H2  H  0 1 N N N N N N 9.141  12.989 24.942 -1.056 -0.076 -2.010 H5  A1B58 22 
A1B58 H7  H3  H  0 1 N N N N N N 7.412  12.163 26.198 -2.445 1.832  -2.047 H7  A1B58 23 
A1B58 H8  H4  H  0 1 N N N N N N 6.118  10.305 27.145 -4.575 2.902  -1.431 H8  A1B58 24 
A1B58 H9  H5  H  0 1 N N N N N N 6.483  8.011  26.346 -5.996 1.903  0.314  H9  A1B58 25 
A1B58 H13 H6  H  0 1 N N N N N N 10.903 15.937 22.046 3.569  -2.168 -0.053 H13 A1B58 26 
A1B58 H14 H7  H  0 1 N N N N N N 12.338 16.264 21.017 4.806  -1.236 -1.004 H14 A1B58 27 
A1B58 H10 H8  H  0 1 N N N N N N 8.185  7.561  24.617 -5.287 -0.165 1.445  H10 A1B58 28 
A1B58 H3  H9  H  0 1 N N N N N N 9.097  14.314 20.983 1.738  0.703  1.372  H3  A1B58 29 
A1B58 H4  H10 H  0 1 N N N N N N 9.763  12.800 20.281 2.142  -1.028 1.525  H4  A1B58 30 
A1B58 H11 H11 H  0 1 N N N N N N 11.253 14.070 23.854 1.340  -2.456 -0.934 H11 A1B58 31 
A1B58 H12 H12 H  0 1 N N N N N N 11.983 12.543 23.252 0.607  -1.304 -2.085 H12 A1B58 32 
A1B58 H   H13 H  0 1 N N N N N N 13.397 14.513 22.506 2.989  -1.313 -2.737 H   A1B58 33 
A1B58 H15 H14 H  0 1 N N N N N N 13.345 13.938 20.041 3.824  0.929  -1.939 H15 A1B58 34 
A1B58 H16 H15 H  0 1 N N N N N N 12.370 12.547 20.624 2.075  1.119  -1.482 H16 A1B58 35 
A1B58 H1  H16 H  0 1 N N N N N N 10.602 14.017 17.087 3.130  2.316  1.309  H1  A1B58 36 
A1B58 H2  H17 H  0 1 N N N N N N 11.078 12.899 18.322 4.719  2.483  1.829  H2  A1B58 37 
# 
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 
A1B58 N   C   SING N N 1  
A1B58 O   C   DOUB N N 2  
A1B58 C   C1  SING N N 3  
A1B58 C1  C2  SING N N 4  
A1B58 C2  N1  SING N N 5  
A1B58 N1  C3  SING N N 6  
A1B58 O1  C3  DOUB N N 7  
A1B58 C3  C4  SING N N 8  
A1B58 C4  C5  SING N N 9  
A1B58 C5  C6  SING Y N 10 
A1B58 C6  C7  DOUB Y N 11 
A1B58 C7  C8  SING Y N 12 
A1B58 C8  C9  DOUB Y N 13 
A1B58 C9  C10 SING Y N 14 
A1B58 C5  C10 DOUB Y N 15 
A1B58 C10 CL  SING N N 16 
A1B58 C11 N1  SING N N 17 
A1B58 C12 C11 SING N N 18 
A1B58 C13 C12 SING N N 19 
A1B58 C1  C13 SING N N 20 
A1B58 C14 C12 SING N N 21 
A1B58 C1  C14 SING N N 22 
A1B58 C4  H6  SING N N 23 
A1B58 C4  H5  SING N N 24 
A1B58 C6  H7  SING N N 25 
A1B58 C7  H8  SING N N 26 
A1B58 C8  H9  SING N N 27 
A1B58 C13 H13 SING N N 28 
A1B58 C13 H14 SING N N 29 
A1B58 C9  H10 SING N N 30 
A1B58 C2  H3  SING N N 31 
A1B58 C2  H4  SING N N 32 
A1B58 C11 H11 SING N N 33 
A1B58 C11 H12 SING N N 34 
A1B58 C12 H   SING N N 35 
A1B58 C14 H15 SING N N 36 
A1B58 C14 H16 SING N N 37 
A1B58 N   H1  SING N N 38 
A1B58 N   H2  SING N N 39 
# 
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 
A1B58 SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1Cl)N1CC2CC(C2)(C1)C(N)=O"                                                                                 
A1B58 InChI            InChI                1.06    "InChI=1S/C15H17ClN2O2/c16-12-4-2-1-3-11(12)5-13(19)18-8-10-6-15(7-10,9-18)14(17)20/h1-4,10H,5-9H2,(H2,17,20)/t10-,15+" 
A1B58 InChIKey         InChI                1.06    HXSIRLGOOQULEB-AVCCJPFPSA-N                                                                                             
A1B58 SMILES_CANONICAL CACTVS               3.385   "NC(=O)C12CC(CN(C1)C(=O)Cc3ccccc3Cl)C2"                                                                                 
A1B58 SMILES           CACTVS               3.385   "NC(=O)C12CC(CN(C1)C(=O)Cc3ccccc3Cl)C2"                                                                                 
A1B58 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CC3CC(C3)(C2)C(=O)N)Cl"                                                                             
A1B58 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)CC(=O)N2CC3CC(C3)(C2)C(=O)N)Cl"                                                                             
# 
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 
A1B58 "SYSTEMATIC NAME" ACDLabs              14.52   "(1s,5s)-3-[(2-chlorophenyl)acetyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide" 
A1B58 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[2-(2-chlorophenyl)ethanoyl]-3-azabicyclo[3.1.1]heptane-1-carboxamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B58 "Create component" 2025-03-24 RCSB 
A1B58 "Initial release"  2025-04-02 RCSB 
# 
