data_A1BR6
# 
_chem_comp.id                                    A1BR6 
_chem_comp.name                                  "(3S)-1-[(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        310.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR6 
_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        7HWH 
_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 
A1BR6 N1  N1  N  0 1 N N N N N N 12.011 14.460 18.688 4.808  0.416  -2.438 N1  A1BR6 1  
A1BR6 C4  C1  C  0 1 Y N N N N N 7.571  11.075 27.000 -4.093 0.718  -0.137 C4  A1BR6 2  
A1BR6 C5  C2  C  0 1 Y N N N N N 8.335  12.110 26.505 -2.874 0.877  0.498  C5  A1BR6 3  
A1BR6 C6  C3  C  0 1 Y N N N N N 9.341  11.851 25.577 -1.985 -0.178 0.563  C6  A1BR6 4  
A1BR6 C7  C4  C  0 1 N N N N N N 10.241 12.964 25.090 -0.657 -0.004 1.255  C7  A1BR6 5  
A1BR6 C8  C5  C  0 1 N N N N N N 9.863  13.451 23.703 0.397  0.352  0.239  C8  A1BR6 6  
A1BR6 C10 C6  C  0 1 N N N N N N 12.907 15.312 23.261 3.216  -0.546 2.165  C10 A1BR6 7  
A1BR6 C13 C7  C  0 1 N N N N N N 11.610 15.326 19.603 5.003  0.338  -1.107 C13 A1BR6 8  
A1BR6 O2  O1  O  0 1 N N N N N N 11.150 16.434 19.318 6.088  0.605  -0.636 O2  A1BR6 9  
A1BR6 C12 C8  C  0 1 N N S N N N 11.749 14.878 21.048 3.872  -0.083 -0.203 C12 A1BR6 10 
A1BR6 C11 C9  C  0 1 N N N N N N 12.747 15.765 21.808 4.354  -0.088 1.250  C11 A1BR6 11 
A1BR6 C9  C10 C  0 1 N N N N N N 11.559 15.268 23.961 2.045  0.435  2.047  C9  A1BR6 12 
A1BR6 C14 C11 C  0 1 N N N N N N 10.415 14.898 21.802 2.709  0.904  -0.347 C14 A1BR6 13 
A1BR6 N   N2  N  0 1 N N N N N N 10.594 14.467 23.193 1.670  0.556  0.632  N   A1BR6 14 
A1BR6 O1  O2  O  0 1 N N N N N N 8.927  12.957 23.094 0.100  0.455  -0.932 O1  A1BR6 15 
A1BR6 C1  C12 C  0 1 Y N N N N N 9.541  10.532 25.160 -2.315 -1.398 -0.010 C1  A1BR6 16 
A1BR6 O   O3  O  0 1 N N N N N N 10.580 10.355 24.286 -1.443 -2.439 0.058  O   A1BR6 17 
A1BR6 C   C13 C  0 1 N N N N N N 10.723 9.079  23.664 -1.852 -3.667 -0.549 C   A1BR6 18 
A1BR6 CL  CL1 CL 0 0 N N N N N N 6.331  11.426 28.173 -5.208 2.046  -0.218 CL  A1BR6 19 
A1BR6 C3  C14 C  0 1 Y N N N N N 7.766  9.776  26.592 -4.421 -0.496 -0.713 C3  A1BR6 20 
A1BR6 C2  C15 C  0 1 Y N N N N N 8.753  9.502  25.661 -3.537 -1.555 -0.646 C2  A1BR6 21 
A1BR6 H16 H1  H  0 1 N N N N N N 11.948 14.693 17.718 5.536  0.686  -3.019 H16 A1BR6 22 
A1BR6 H15 H2  H  0 1 N N N N N N 12.378 13.572 18.966 3.941  0.198  -2.815 H15 A1BR6 23 
A1BR6 H6  H3  H  0 1 N N N N N N 8.154  13.122 26.837 -2.617 1.827  0.943  H6  A1BR6 24 
A1BR6 H7  H4  H  0 1 N N N N N N 10.170 13.808 25.792 -0.734 0.794  1.994  H7  A1BR6 25 
A1BR6 H8  H5  H  0 1 N N N N N N 11.277 12.595 25.064 -0.383 -0.934 1.753  H8  A1BR6 26 
A1BR6 H11 H6  H  0 1 N N N N N N 13.565 16.018 23.789 2.887  -1.541 1.866  H11 A1BR6 27 
A1BR6 H12 H7  H  0 1 N N N N N N 13.356 14.308 23.279 3.567  -0.572 3.196  H12 A1BR6 28 
A1BR6 H   H8  H  0 1 N N N N N N 12.132 13.847 21.056 3.538  -1.083 -0.479 H   A1BR6 29 
A1BR6 H13 H9  H  0 1 N N N N N N 12.384 16.803 21.795 4.665  0.918  1.533  H13 A1BR6 30 
A1BR6 H14 H10 H  0 1 N N N N N N 13.725 15.712 21.307 5.198  -0.771 1.350  H14 A1BR6 31 
A1BR6 H10 H11 H  0 1 N N N N N N 11.174 16.293 24.065 1.196  0.061  2.620  H10 A1BR6 32 
A1BR6 H9  H12 H  0 1 N N N N N N 11.685 14.821 24.958 2.345  1.410  2.432  H9  A1BR6 33 
A1BR6 H17 H13 H  0 1 N N N N N N 10.010 15.921 21.791 3.063  1.917  -0.160 H17 A1BR6 34 
A1BR6 H18 H14 H  0 1 N N N N N N 9.709  14.219 21.302 2.299  0.841  -1.356 H18 A1BR6 35 
A1BR6 H2  H15 H  0 1 N N N N N N 11.596 9.092  22.995 -2.767 -4.020 -0.074 H2  A1BR6 36 
A1BR6 H1  H16 H  0 1 N N N N N N 10.865 8.309  24.436 -2.033 -3.504 -1.612 H1  A1BR6 37 
A1BR6 H3  H17 H  0 1 N N N N N N 9.818  8.852  23.081 -1.066 -4.412 -0.424 H3  A1BR6 38 
A1BR6 H5  H18 H  0 1 N N N N N N 7.157  8.980  26.993 -5.373 -0.618 -1.209 H5  A1BR6 39 
A1BR6 H4  H19 H  0 1 N N N N N N 8.911  8.488  25.324 -3.796 -2.504 -1.092 H4  A1BR6 40 
# 
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 
A1BR6 C   O   SING N N 1  
A1BR6 O   C1  SING N N 2  
A1BR6 C1  C2  DOUB Y N 3  
A1BR6 C2  C3  SING Y N 4  
A1BR6 C3  C4  DOUB Y N 5  
A1BR6 CL  C4  SING N N 6  
A1BR6 C4  C5  SING Y N 7  
A1BR6 C5  C6  DOUB Y N 8  
A1BR6 C1  C6  SING Y N 9  
A1BR6 C6  C7  SING N N 10 
A1BR6 C7  C8  SING N N 11 
A1BR6 O1  C8  DOUB N N 12 
A1BR6 C8  N   SING N N 13 
A1BR6 N   C9  SING N N 14 
A1BR6 C9  C10 SING N N 15 
A1BR6 C10 C11 SING N N 16 
A1BR6 C11 C12 SING N N 17 
A1BR6 C12 C13 SING N N 18 
A1BR6 N1  C13 SING N N 19 
A1BR6 C13 O2  DOUB N N 20 
A1BR6 C14 C12 SING N N 21 
A1BR6 N   C14 SING N N 22 
A1BR6 N1  H16 SING N N 23 
A1BR6 N1  H15 SING N N 24 
A1BR6 C5  H6  SING N N 25 
A1BR6 C7  H7  SING N N 26 
A1BR6 C7  H8  SING N N 27 
A1BR6 C10 H11 SING N N 28 
A1BR6 C10 H12 SING N N 29 
A1BR6 C12 H   SING N N 30 
A1BR6 C11 H13 SING N N 31 
A1BR6 C11 H14 SING N N 32 
A1BR6 C9  H10 SING N N 33 
A1BR6 C9  H9  SING N N 34 
A1BR6 C14 H17 SING N N 35 
A1BR6 C14 H18 SING N N 36 
A1BR6 C   H2  SING N N 37 
A1BR6 C   H1  SING N N 38 
A1BR6 C   H3  SING N N 39 
A1BR6 C3  H5  SING N N 40 
A1BR6 C2  H4  SING N N 41 
# 
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 
A1BR6 SMILES           ACDLabs              14.52   "O=C(Cc1cc(Cl)ccc1OC)N1CCCC(C1)C(N)=O"                                                                                                
A1BR6 InChI            InChI                1.06    "InChI=1S/C15H19ClN2O3/c1-21-13-5-4-12(16)7-11(13)8-14(19)18-6-2-3-10(9-18)15(17)20/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,20)/t10-/m0/s1" 
A1BR6 InChIKey         InChI                1.06    WOSHQSSTXNWEDB-JTQLQIEISA-N                                                                                                           
A1BR6 SMILES_CANONICAL CACTVS               3.385   "COc1ccc(Cl)cc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1BR6 SMILES           CACTVS               3.385   "COc1ccc(Cl)cc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1BR6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                           
A1BR6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCCC(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 
A1BR6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide"            
A1BR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-chloranyl-2-methoxy-phenyl)ethanoyl]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 
A1BR6 "Create component" 2025-01-14 RCSB 
A1BR6 "Initial release"  2025-02-26 RCSB 
# 
