data_A1BQA
# 
_chem_comp.id                                    A1BQA 
_chem_comp.name                                  "(3S)-1-[(7R)-5-chlorobicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperidine-3-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                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                     A1BQA 
_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        7HXD 
_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 
A1BQA N1  N1  N  0 1 N N N N N N 9.994  13.710 22.364 1.222  0.838  -0.113 N1  A1BQA 1  
A1BQA C4  C1  C  0 1 N N N N N N 10.915 14.581 23.119 1.490  1.811  0.956  C4  A1BQA 2  
A1BQA C5  C2  C  0 1 N N N N N N 9.269  12.707 22.910 -0.042 0.470  -0.405 C5  A1BQA 3  
A1BQA C6  C3  C  0 1 N N S N N N 9.512  12.350 24.376 -1.185 0.963  0.444  C6  A1BQA 4  
A1BQA C7  C4  C  0 1 N N N N N N 8.464  12.881 25.414 -1.859 2.228  -0.108 C7  A1BQA 5  
A1BQA C8  C5  C  0 1 Y N N N N N 8.089  11.422 25.634 -3.102 1.385  -0.319 C8  A1BQA 6  
A1BQA C10 C6  C  0 1 Y N N N N N 7.280  9.196  26.048 -5.119 0.143  -0.695 C10 A1BQA 7  
A1BQA C13 C7  C  0 1 Y N N N N N 8.976  10.959 24.679 -2.492 0.241  0.180  C13 A1BQA 8  
A1BQA CL  CL1 CL 0 0 N N N N N N 10.104 8.949  23.252 -2.444 -2.378 0.861  CL  A1BQA 9  
A1BQA C12 C8  C  0 1 Y N N N N N 8.994  9.590  24.419 -3.203 -0.946 0.238  C12 A1BQA 10 
A1BQA C11 C9  C  0 1 Y N N N N N 8.153  8.707  25.082 -4.514 -0.996 -0.198 C11 A1BQA 11 
A1BQA C9  C10 C  0 1 Y N N N N N 7.251  10.553 26.329 -4.414 1.329  -0.754 C9  A1BQA 12 
A1BQA O1  O1  O  0 1 N N N N N N 8.422  12.107 22.268 -0.258 -0.258 -1.351 O1  A1BQA 13 
A1BQA C3  C11 C  0 1 N N N N N N 12.269 14.683 22.436 2.500  1.202  1.934  C3  A1BQA 14 
A1BQA C2  C12 C  0 1 N N N N N N 12.107 15.093 20.971 3.744  0.755  1.163  C2  A1BQA 15 
A1BQA C14 C13 C  0 1 N N N N N N 9.814  14.086 20.957 2.356  0.280  -0.861 C14 A1BQA 16 
A1BQA C1  C14 C  0 1 N N S N N N 11.157 14.146 20.226 3.356  -0.316 0.141  C1  A1BQA 17 
A1BQA C   C15 C  0 1 N N N N N N 11.023 14.520 18.758 4.588  -0.779 -0.595 C   A1BQA 18 
A1BQA O   O2  O  0 1 N N N N N N 10.537 15.602 18.413 4.658  -0.651 -1.799 O   A1BQA 19 
A1BQA N   N2  N  0 1 N N N N N N 11.457 13.621 17.894 5.610  -1.334 0.086  N   A1BQA 20 
A1BQA H8  H1  H  0 1 N N N N N N 11.054 14.165 24.128 1.903  2.723  0.525  H8  A1BQA 21 
A1BQA H9  H2  H  0 1 N N N N N N 10.476 15.587 23.194 0.563  2.042  1.481  H9  A1BQA 22 
A1BQA H1  H3  H  0 1 N N N N N N 10.552 12.503 24.700 -0.929 1.032  1.501  H1  A1BQA 23 
A1BQA H10 H4  H  0 1 N N N N N N 8.895  13.386 26.291 -1.987 3.014  0.636  H10 A1BQA 24 
A1BQA H11 H5  H  0 1 N N N N N N 7.665  13.505 24.988 -1.415 2.589  -1.035 H11 A1BQA 25 
A1BQA H13 H6  H  0 1 N N N N N N 6.626  8.520  26.578 -6.143 0.105  -1.036 H13 A1BQA 26 
A1BQA H14 H7  H  0 1 N N N N N N 8.176  7.652  24.850 -5.064 -1.924 -0.151 H14 A1BQA 27 
A1BQA H12 H8  H  0 1 N N N N N N 6.581  10.935 27.085 -4.889 2.218  -1.142 H12 A1BQA 28 
A1BQA H7  H9  H  0 1 N N N N N N 12.772 13.706 22.484 2.781  1.947  2.678  H7  A1BQA 29 
A1BQA H6  H10 H  0 1 N N N N N N 12.880 15.436 22.956 2.051  0.342  2.431  H6  A1BQA 30 
A1BQA H5  H11 H  0 1 N N N N N N 13.092 15.070 20.482 4.178  1.611  0.646  H5  A1BQA 31 
A1BQA H4  H12 H  0 1 N N N N N N 11.701 16.114 20.928 4.475  0.344  1.860  H4  A1BQA 32 
A1BQA H16 H13 H  0 1 N N N N N N 9.171  13.341 20.466 2.001  -0.501 -1.533 H16 A1BQA 33 
A1BQA H15 H14 H  0 1 N N N N N N 9.334  15.075 20.908 2.837  1.069  -1.439 H15 A1BQA 34 
A1BQA H   H15 H  0 1 N N N N N N 11.599 13.140 20.270 2.900  -1.162 0.655  H   A1BQA 35 
A1BQA H2  H16 H  0 1 N N N N N N 11.400 13.803 16.912 5.554  -1.435 1.049  H2  A1BQA 36 
A1BQA H3  H17 H  0 1 N N N N N N 11.843 12.759 18.221 6.403  -1.632 -0.388 H3  A1BQA 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 
A1BQA N   C   SING N N 1  
A1BQA O   C   DOUB N N 2  
A1BQA C   C1  SING N N 3  
A1BQA C1  C2  SING N N 4  
A1BQA C2  C3  SING N N 5  
A1BQA C3  C4  SING N N 6  
A1BQA C4  N1  SING N N 7  
A1BQA N1  C5  SING N N 8  
A1BQA O1  C5  DOUB N N 9  
A1BQA C5  C6  SING N N 10 
A1BQA C6  C7  SING N N 11 
A1BQA C7  C8  SING N N 12 
A1BQA C8  C9  DOUB Y N 13 
A1BQA C9  C10 SING Y N 14 
A1BQA C10 C11 DOUB Y N 15 
A1BQA C11 C12 SING Y N 16 
A1BQA C12 CL  SING N N 17 
A1BQA C13 C12 DOUB Y N 18 
A1BQA C8  C13 SING Y N 19 
A1BQA C6  C13 SING N N 20 
A1BQA C14 N1  SING N N 21 
A1BQA C1  C14 SING N N 22 
A1BQA C4  H8  SING N N 23 
A1BQA C4  H9  SING N N 24 
A1BQA C6  H1  SING N N 25 
A1BQA C7  H10 SING N N 26 
A1BQA C7  H11 SING N N 27 
A1BQA C10 H13 SING N N 28 
A1BQA C11 H14 SING N N 29 
A1BQA C9  H12 SING N N 30 
A1BQA C3  H7  SING N N 31 
A1BQA C3  H6  SING N N 32 
A1BQA C2  H5  SING N N 33 
A1BQA C2  H4  SING N N 34 
A1BQA C14 H16 SING N N 35 
A1BQA C14 H15 SING N N 36 
A1BQA C1  H   SING N N 37 
A1BQA N   H2  SING N N 38 
A1BQA N   H3  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 
A1BQA SMILES           ACDLabs              14.52   "O=C(C1Cc2cccc(Cl)c21)N1CCCC(C1)C(N)=O"                                                                                               
A1BQA InChI            InChI                1.06    "InChI=1S/C15H17ClN2O2/c16-12-5-1-3-9-7-11(13(9)12)15(20)18-6-2-4-10(8-18)14(17)19/h1,3,5,10-11H,2,4,6-8H2,(H2,17,19)/t10-,11+/m0/s1" 
A1BQA InChIKey         InChI                1.06    PSMBGTQKKMWRON-WDEREUQCSA-N                                                                                                           
A1BQA SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2Cc3cccc(Cl)c23"                                                                                       
A1BQA SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH]2Cc3cccc(Cl)c23"                                                                                         
A1BQA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)Cl)[C@H](C2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                  
A1BQA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)Cl)C(C2)C(=O)N3CCCC(C3)C(=O)N"                                                                                           
# 
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 
A1BQA "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(7R)-5-chlorobicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperidine-3-carboxamide"             
A1BQA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(7~{S})-5-chloranyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]carbonyl]piperidine-3-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 
A1BQA "Create component" 2025-01-13 RCSB 
A1BQA "Initial release"  2025-02-26 RCSB 
# 
