data_A1BR0
# 
_chem_comp.id                                    A1BR0 
_chem_comp.name                                  "(3S)-1-[(2,3-dichlorophenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        315.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR0 
_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        7HY5 
_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 
A1BR0 N1  N1  N  0 1 N N N N N N 9.904  14.157 22.765 1.718  0.296  -0.518 N1  A1BR0 1  
A1BR0 C4  C1  C  0 1 N N N N N N 10.948 14.856 23.531 2.123  1.301  -1.511 C4  A1BR0 2  
A1BR0 C5  C2  C  0 1 N N N N N N 9.127  13.154 23.229 0.463  0.284  -0.026 C5  A1BR0 3  
A1BR0 C6  C3  C  0 1 N N N N N N 9.344  12.721 24.667 -0.539 1.307  -0.493 C6  A1BR0 4  
A1BR0 C7  C4  C  0 1 Y N N N N N 9.107  11.236 24.828 -1.855 1.077  0.205  C7  A1BR0 5  
A1BR0 C8  C5  C  0 1 Y N N N N N 8.077  10.791 25.655 -2.207 1.855  1.291  C8  A1BR0 6  
A1BR0 C10 C6  C  0 1 Y N N N N N 8.473  8.511  25.005 -4.269 0.654  1.487  C10 A1BR0 7  
A1BR0 C13 C7  C  0 1 N N N N N N 9.795  14.619 21.379 2.705  -0.699 -0.078 C13 A1BR0 8  
A1BR0 CL1 CL1 CL 0 0 N N N N N N 11.139 10.796 23.103 -2.274 -0.885 -1.614 CL1 A1BR0 9  
A1BR0 C12 C8  C  0 1 Y N N N N N 9.835  10.284 24.111 -2.713 0.089  -0.245 C12 A1BR0 10 
A1BR0 C11 C9  C  0 1 Y N N N N N 9.516  8.935  24.204 -3.921 -0.123 0.397  C11 A1BR0 11 
A1BR0 CL  CL2 CL 0 0 N N N N N N 10.448 7.749  23.347 -4.996 -1.366 -0.162 CL  A1BR0 12 
A1BR0 C9  C10 C  0 1 Y N N N N N 7.761  9.444  25.740 -3.414 1.644  1.932  C9  A1BR0 13 
A1BR0 O1  O1  O  0 1 N N N N N N 8.316  12.576 22.516 0.141  -0.551 0.793  O1  A1BR0 14 
A1BR0 C3  C11 C  0 1 N N N N N N 12.309 14.695 22.861 3.380  2.016  -1.005 C3  A1BR0 15 
A1BR0 C2  C12 C  0 1 N N N N N N 12.247 15.070 21.374 4.458  0.978  -0.686 C2  A1BR0 16 
A1BR0 C1  C13 C  0 1 N N S N N N 11.108 14.339 20.643 3.957  0.034  0.416  C1  A1BR0 17 
A1BR0 C   C14 C  0 1 N N N N N N 11.039 14.731 19.176 5.034  -0.966 0.750  C   A1BR0 18 
A1BR0 O   O2  O  0 1 N N N N N N 10.704 15.869 18.835 6.096  -0.930 0.167  O   A1BR0 19 
A1BR0 N   N2  N  0 1 N N N N N N 11.354 13.783 18.308 4.815  -1.901 1.696  N   A1BR0 20 
A1BR0 H7  H1  H  0 1 N N N N N N 10.994 14.435 24.546 2.338  0.811  -2.461 H7  A1BR0 21 
A1BR0 H8  H2  H  0 1 N N N N N N 10.698 15.926 23.588 1.319  2.024  -1.648 H8  A1BR0 22 
A1BR0 H9  H3  H  0 1 N N N N N N 10.378 12.954 24.961 -0.174 2.307  -0.259 H9  A1BR0 23 
A1BR0 H10 H4  H  0 1 N N N N N N 8.646  13.269 25.317 -0.678 1.215  -1.570 H10 A1BR0 24 
A1BR0 H11 H5  H  0 1 N N N N N N 7.517  11.507 26.238 -1.539 2.629  1.640  H11 A1BR0 25 
A1BR0 H13 H6  H  0 1 N N N N N N 8.216  7.463  25.057 -5.212 0.490  1.988  H13 A1BR0 26 
A1BR0 H15 H7  H  0 1 N N N N N N 8.973  14.086 20.878 2.286  -1.294 0.734  H15 A1BR0 27 
A1BR0 H14 H8  H  0 1 N N N N N N 9.592  15.700 21.368 2.965  -1.350 -0.912 H14 A1BR0 28 
A1BR0 H12 H9  H  0 1 N N N N N N 6.956  9.121  26.383 -3.687 2.253  2.781  H12 A1BR0 29 
A1BR0 H6  H10 H  0 1 N N N N N N 12.632 13.648 22.953 3.746  2.696  -1.774 H6  A1BR0 30 
A1BR0 H5  H11 H  0 1 N N N N N N 13.036 15.349 23.365 3.139  2.580  -0.104 H5  A1BR0 31 
A1BR0 H4  H12 H  0 1 N N N N N N 13.203 14.802 20.900 4.680  0.397  -1.581 H4  A1BR0 32 
A1BR0 H3  H13 H  0 1 N N N N N N 12.086 16.155 21.288 5.362  1.485  -0.349 H3  A1BR0 33 
A1BR0 H   H14 H  0 1 N N N N N N 11.307 13.259 20.700 3.708  0.613  1.306  H   A1BR0 34 
A1BR0 H1  H15 H  0 1 N N N N N N 11.327 13.974 17.327 3.965  -1.929 2.162  H1  A1BR0 35 
A1BR0 H2  H16 H  0 1 N N N N N N 11.620 12.875 18.633 5.509  -2.544 1.911  H2  A1BR0 36 
# 
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 
A1BR0 N   C   SING N N 1  
A1BR0 O   C   DOUB N N 2  
A1BR0 C   C1  SING N N 3  
A1BR0 C1  C2  SING N N 4  
A1BR0 C2  C3  SING N N 5  
A1BR0 C3  C4  SING N N 6  
A1BR0 C4  N1  SING N N 7  
A1BR0 N1  C5  SING N N 8  
A1BR0 O1  C5  DOUB N N 9  
A1BR0 C5  C6  SING N N 10 
A1BR0 C6  C7  SING N N 11 
A1BR0 C7  C8  DOUB Y N 12 
A1BR0 C8  C9  SING Y N 13 
A1BR0 C9  C10 DOUB Y N 14 
A1BR0 C10 C11 SING Y N 15 
A1BR0 CL  C11 SING N N 16 
A1BR0 C11 C12 DOUB Y N 17 
A1BR0 C7  C12 SING Y N 18 
A1BR0 C12 CL1 SING N N 19 
A1BR0 C13 N1  SING N N 20 
A1BR0 C1  C13 SING N N 21 
A1BR0 C4  H7  SING N N 22 
A1BR0 C4  H8  SING N N 23 
A1BR0 C6  H9  SING N N 24 
A1BR0 C6  H10 SING N N 25 
A1BR0 C8  H11 SING N N 26 
A1BR0 C10 H13 SING N N 27 
A1BR0 C13 H15 SING N N 28 
A1BR0 C13 H14 SING N N 29 
A1BR0 C9  H12 SING N N 30 
A1BR0 C3  H6  SING N N 31 
A1BR0 C3  H5  SING N N 32 
A1BR0 C2  H4  SING N N 33 
A1BR0 C2  H3  SING N N 34 
A1BR0 C1  H   SING N N 35 
A1BR0 N   H1  SING N N 36 
A1BR0 N   H2  SING N N 37 
# 
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 
A1BR0 SMILES           ACDLabs              14.52   "O=C(Cc1cccc(Cl)c1Cl)N1CCCC(C1)C(N)=O"                                                                                        
A1BR0 InChI            InChI                1.06    "InChI=1S/C14H16Cl2N2O2/c15-11-5-1-3-9(13(11)16)7-12(19)18-6-2-4-10(8-18)14(17)20/h1,3,5,10H,2,4,6-8H2,(H2,17,20)/t10-/m0/s1" 
A1BR0 InChIKey         InChI                1.06    TXWPVJKFUSGQMQ-JTQLQIEISA-N                                                                                                   
A1BR0 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(Cl)c2Cl"                                                                                    
A1BR0 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc(Cl)c2Cl"                                                                                     
A1BR0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)Cl)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                               
A1BR0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)Cl)CC(=O)N2CCCC(C2)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 
A1BR0 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,3-dichlorophenyl)acetyl]piperidine-3-carboxamide"              
A1BR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2,3-bis(chloranyl)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 
A1BR0 "Create component" 2025-01-14 RCSB 
A1BR0 "Initial release"  2025-02-26 RCSB 
# 
