data_A1BPX
# 
_chem_comp.id                                    A1BPX 
_chem_comp.name                                  "(3S)-1-[(2-chloro-6-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                     2025-01-13 
_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                        310.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPX 
_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        7HX9 
_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 
A1BPX N1  N1  N  0 1 N N N N N N 10.466 15.669 18.485 4.634  0.086  -2.373 N1  A1BPX 1  
A1BPX C4  C1  C  0 1 Y N N N N N 6.931  10.308 26.027 -3.897 -1.525 -0.810 C4  A1BPX 2  
A1BPX C5  C2  C  0 1 Y N N N N N 7.719  11.278 25.436 -2.707 -1.361 -0.122 C5  A1BPX 3  
A1BPX C6  C3  C  0 1 Y N N N N N 8.746  10.952 24.541 -2.318 -0.103 0.297  C6  A1BPX 4  
A1BPX C7  C4  C  0 1 N N N N N N 9.735  11.977 24.041 -1.022 0.075  1.046  C7  A1BPX 5  
A1BPX C8  C5  C  0 1 N N N N N N 9.306  12.585 22.721 0.094  0.332  0.066  C8  A1BPX 6  
A1BPX C10 C6  C  0 1 N N N N N N 12.383 14.357 22.301 2.780  -0.524 2.191  C10 A1BPX 7  
A1BPX C13 C7  C  0 1 N N N N N N 10.945 14.454 18.703 4.758  0.090  -1.031 C13 A1BPX 8  
A1BPX O2  O1  O  0 1 N N N N N N 11.267 13.682 17.797 5.827  0.354  -0.522 O2  A1BPX 9  
A1BPX C12 C8  C  0 1 N N S N N N 11.083 14.047 20.158 3.570  -0.236 -0.164 C12 A1BPX 10 
A1BPX C11 C9  C  0 1 N N N N N N 12.171 14.856 20.871 3.977  -0.161 1.310  C11 A1BPX 11 
A1BPX C9  C10 C  0 1 N N N N N N 11.071 14.337 23.069 1.650  0.483  1.950  C9  A1BPX 12 
A1BPX C14 C11 C  0 1 N N N N N N 9.792  14.187 20.958 2.449  0.774  -0.431 C14 A1BPX 13 
A1BPX N   N2  N  0 1 N N N N N N 10.013 13.655 22.305 1.351  0.522  0.512  N   A1BPX 14 
A1BPX O1  O2  O  0 1 N N N N N N 8.366  12.135 22.082 -0.140 0.367  -1.123 O1  A1BPX 15 
A1BPX C1  C12 C  0 1 Y N N N N N 8.917  9.602  24.203 -3.120 0.996  0.027  C1  A1BPX 16 
A1BPX O   O3  O  0 1 N N N N N N 9.849  9.370  23.222 -2.742 2.233  0.442  O   A1BPX 17 
A1BPX C   C13 C  0 1 N N N N N N 10.175 8.015  22.906 -3.620 3.318  0.134  C   A1BPX 18 
A1BPX CL  CL1 CL 0 0 N N N N N N 7.385  12.948 25.808 -1.705 -2.738 0.216  CL  A1BPX 19 
A1BPX C3  C14 C  0 1 Y N N N N N 7.145  8.978  25.709 -4.695 -0.430 -1.085 C3  A1BPX 20 
A1BPX C2  C15 C  0 1 Y N N N N N 8.129  8.620  24.797 -4.312 0.829  -0.663 C2  A1BPX 21 
A1BPX H16 H1  H  0 1 N N N N N N 10.350 16.000 17.549 5.399  0.296  -2.932 H16 A1BPX 22 
A1BPX H15 H2  H  0 1 N N N N N N 10.220 16.255 19.257 3.781  -0.129 -2.781 H15 A1BPX 23 
A1BPX H6  H3  H  0 1 N N N N N N 6.158  10.585 26.728 -4.200 -2.508 -1.137 H6  A1BPX 24 
A1BPX H7  H4  H  0 1 N N N N N N 9.824  12.779 24.789 -1.110 0.921  1.727  H7  A1BPX 25 
A1BPX H8  H5  H  0 1 N N N N N N 10.713 11.491 23.907 -0.805 -0.829 1.616  H8  A1BPX 26 
A1BPX H11 H6  H  0 1 N N N N N N 13.091 15.025 22.814 2.433  -1.526 1.940  H11 A1BPX 27 
A1BPX H12 H7  H  0 1 N N N N N N 12.797 13.338 22.269 3.077  -0.493 3.239  H12 A1BPX 28 
A1BPX H   H8  H  0 1 N N N N N N 11.382 12.989 20.185 3.217  -1.242 -0.393 H   A1BPX 29 
A1BPX H13 H9  H  0 1 N N N N N N 11.870 15.914 20.901 4.307  0.851  1.544  H13 A1BPX 30 
A1BPX H14 H10 H  0 1 N N N N N N 13.114 14.759 20.313 4.791  -0.861 1.497  H14 A1BPX 31 
A1BPX H10 H11 H  0 1 N N N N N N 10.757 15.372 23.269 0.761  0.173  2.499  H10 A1BPX 32 
A1BPX H9  H12 H  0 1 N N N N N N 11.222 13.809 24.022 1.963  1.471  2.287  H9  A1BPX 33 
A1BPX H17 H13 H  0 1 N N N N N N 9.509  15.248 21.021 2.828  1.786  -0.290 H17 A1BPX 34 
A1BPX H18 H14 H  0 1 N N N N N N 8.988  13.622 20.464 2.090  0.657  -1.454 H18 A1BPX 35 
A1BPX H2  H15 H  0 1 N N N N N N 10.931 7.996  22.107 -3.737 3.395  -0.947 H2  A1BPX 36 
A1BPX H1  H16 H  0 1 N N N N N N 10.575 7.516  23.801 -4.592 3.140  0.592  H1  A1BPX 37 
A1BPX H3  H17 H  0 1 N N N N N N 9.270  7.490  22.567 -3.200 4.246  0.521  H3  A1BPX 38 
A1BPX H5  H18 H  0 1 N N N N N N 6.542  8.212  26.174 -5.623 -0.560 -1.622 H5  A1BPX 39 
A1BPX H4  H19 H  0 1 N N N N N N 8.283  7.580  24.549 -4.938 1.683  -0.874 H4  A1BPX 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 
A1BPX C   O   SING N N 1  
A1BPX O   C1  SING N N 2  
A1BPX C1  C2  DOUB Y N 3  
A1BPX C2  C3  SING Y N 4  
A1BPX C3  C4  DOUB Y N 5  
A1BPX C4  C5  SING Y N 6  
A1BPX CL  C5  SING N N 7  
A1BPX C5  C6  DOUB Y N 8  
A1BPX C1  C6  SING Y N 9  
A1BPX C6  C7  SING N N 10 
A1BPX C7  C8  SING N N 11 
A1BPX O1  C8  DOUB N N 12 
A1BPX C8  N   SING N N 13 
A1BPX N   C9  SING N N 14 
A1BPX C9  C10 SING N N 15 
A1BPX C10 C11 SING N N 16 
A1BPX C11 C12 SING N N 17 
A1BPX C12 C13 SING N N 18 
A1BPX N1  C13 SING N N 19 
A1BPX C13 O2  DOUB N N 20 
A1BPX C14 C12 SING N N 21 
A1BPX N   C14 SING N N 22 
A1BPX N1  H16 SING N N 23 
A1BPX N1  H15 SING N N 24 
A1BPX C4  H6  SING N N 25 
A1BPX C7  H7  SING N N 26 
A1BPX C7  H8  SING N N 27 
A1BPX C10 H11 SING N N 28 
A1BPX C10 H12 SING N N 29 
A1BPX C12 H   SING N N 30 
A1BPX C11 H13 SING N N 31 
A1BPX C11 H14 SING N N 32 
A1BPX C9  H10 SING N N 33 
A1BPX C9  H9  SING N N 34 
A1BPX C14 H17 SING N N 35 
A1BPX C14 H18 SING N N 36 
A1BPX C   H2  SING N N 37 
A1BPX C   H1  SING N N 38 
A1BPX C   H3  SING N N 39 
A1BPX C3  H5  SING N N 40 
A1BPX 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 
A1BPX SMILES           ACDLabs              14.52   "O=C(Cc1c(OC)cccc1Cl)N1CCCC(C1)C(N)=O"                                                                                              
A1BPX InChI            InChI                1.06    "InChI=1S/C15H19ClN2O3/c1-21-13-6-2-5-12(16)11(13)8-14(19)18-7-3-4-10(9-18)15(17)20/h2,5-6,10H,3-4,7-9H2,1H3,(H2,17,20)/t10-/m0/s1" 
A1BPX InChIKey         InChI                1.06    NHPQEFHMDYOTOA-JTQLQIEISA-N                                                                                                         
A1BPX SMILES_CANONICAL CACTVS               3.385   "COc1cccc(Cl)c1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                         
A1BPX SMILES           CACTVS               3.385   "COc1cccc(Cl)c1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                           
A1BPX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl"                                                                                         
A1BPX SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1CC(=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 
A1BPX "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxamide"            
A1BPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-chloranyl-6-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 
A1BPX "Create component" 2025-01-13 RCSB 
A1BPX "Initial release"  2025-02-26 RCSB 
# 
