data_A1BSI
# 
_chem_comp.id                                    A1BSI 
_chem_comp.name                                  "(3S)-1-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 F3 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                        344.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSI 
_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        7HX1 
_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 
A1BSI N1  N1  N 0 1 N N N N N N 11.430 14.174 17.777 -5.279 -0.715 -2.438 N1  A1BSI 1  
A1BSI C4  C1  C 0 1 Y N N N N N 7.185  10.780 26.131 3.594  -0.195 -0.078 C4  A1BSI 2  
A1BSI C5  C2  C 0 1 N N N N N N 6.140  11.120 27.150 4.656  -1.264 -0.107 C5  A1BSI 3  
A1BSI C6  C3  C 0 1 Y N N N N N 7.976  11.781 25.577 2.389  -0.437 0.555  C6  A1BSI 4  
A1BSI C7  C4  C 0 1 Y N N N N N 8.961  11.510 24.628 1.414  0.541  0.582  C7  A1BSI 5  
A1BSI C8  C5  C 0 1 N N N N N N 9.893  12.593 24.137 0.100  0.277  1.272  C8  A1BSI 6  
A1BSI C10 C6  C 0 1 N N N N N N 11.220 14.928 23.077 -2.562 -0.365 2.061  C10 A1BSI 7  
A1BSI C13 C7  C 0 1 N N S N N N 11.296 14.534 20.160 -4.408 -0.072 -0.214 C13 A1BSI 8  
A1BSI C15 C8  C 0 1 N N N N N N 9.999  14.683 20.958 -3.164 -0.960 -0.322 C15 A1BSI 9  
A1BSI O2  O1  O 0 1 N N N N N N 10.708 16.179 18.507 -6.554 -0.957 -0.638 O2  A1BSI 10 
A1BSI C14 C9  C 0 1 N N N N N N 11.111 15.030 18.735 -5.491 -0.613 -1.111 C14 A1BSI 11 
A1BSI C12 C10 C 0 1 N N N N N N 12.386 15.341 20.888 -4.900 -0.064 1.235  C12 A1BSI 12 
A1BSI C11 C11 C 0 1 N N N N N N 12.552 14.912 22.351 -3.813 0.516  2.142  C11 A1BSI 13 
A1BSI N   N2  N 0 1 N N N N N N 10.204 14.181 22.320 -2.166 -0.496 0.652  N   A1BSI 14 
A1BSI C9  C12 C 0 1 N N N N N N 9.502  13.120 22.769 -0.912 -0.197 0.261  C9  A1BSI 15 
A1BSI O1  O2  O 0 1 N N N N N N 8.594  12.622 22.122 -0.597 -0.309 -0.905 O1  A1BSI 16 
A1BSI C1  C13 C 0 1 Y N N N N N 9.141  10.187 24.223 1.645  1.767  -0.025 C1  A1BSI 17 
A1BSI O   O3  O 0 1 N N N N N N 10.176 9.990  23.349 0.685  2.729  -0.004 O   A1BSI 18 
A1BSI C   C14 C 0 1 N N N N N N 10.423 8.651  22.888 0.990  3.964  -0.654 C   A1BSI 19 
A1BSI F2  F1  F 0 1 N N N N N N 6.656  11.408 28.319 4.486  -2.060 -1.245 F2  A1BSI 20 
A1BSI F1  F2  F 0 1 N N N N N N 5.266  10.147 27.382 5.920  -0.665 -0.142 F1  A1BSI 21 
A1BSI F   F3  F 0 1 N N N N N N 5.409  12.157 26.823 4.549  -2.060 1.038  F   A1BSI 22 
A1BSI C3  C15 C 0 1 Y N N N N N 7.394  9.471  25.718 3.829  1.028  -0.678 C3  A1BSI 23 
A1BSI C2  C16 C 0 1 Y N N N N N 8.358  9.174  24.765 2.855  2.007  -0.658 C2  A1BSI 24 
A1BSI H16 H1  H 0 1 N N N N N N 11.350 14.445 16.818 -4.430 -0.439 -2.816 H16 A1BSI 25 
A1BSI H15 H2  H 0 1 N N N N N N 11.751 13.257 18.013 -5.975 -1.067 -3.015 H15 A1BSI 26 
A1BSI H6  H3  H 0 1 N N N N N N 7.822  12.802 25.892 2.209  -1.392 1.027  H6  A1BSI 27 
A1BSI H7  H4  H 0 1 N N N N N N 9.874  13.426 24.855 0.238  -0.490 2.035  H7  A1BSI 28 
A1BSI H8  H5  H 0 1 N N N N N N 10.912 12.182 24.079 -0.256 1.195  1.740  H8  A1BSI 29 
A1BSI H10 H6  H 0 1 N N N N N N 10.887 15.970 23.197 -1.753 0.096  2.627  H10 A1BSI 30 
A1BSI H9  H7  H 0 1 N N N N N N 11.344 14.466 24.068 -2.782 -1.350 2.474  H9  A1BSI 31 
A1BSI H   H8  H 0 1 N N N N N N 11.588 13.474 20.140 -4.157 0.944  -0.519 H   A1BSI 32 
A1BSI H17 H9  H 0 1 N N N N N N 9.712  15.744 20.997 -3.433 -1.993 -0.105 H17 A1BSI 33 
A1BSI H18 H10 H 0 1 N N N N N N 9.200  14.105 20.470 -2.753 -0.892 -1.329 H18 A1BSI 34 
A1BSI H13 H11 H 0 1 N N N N N N 12.114 16.407 20.861 -5.800 0.547  1.309  H13 A1BSI 35 
A1BSI H14 H12 H 0 1 N N N N N N 13.343 15.193 20.366 -5.127 -1.084 1.546  H14 A1BSI 36 
A1BSI H11 H13 H 0 1 N N N N N N 13.243 15.605 22.853 -4.173 0.542  3.171  H11 A1BSI 37 
A1BSI H12 H14 H 0 1 N N N N N N 12.967 13.894 22.382 -3.568 1.526  1.816  H12 A1BSI 38 
A1BSI H2  H15 H 0 1 N N N N N N 11.279 8.653  22.197 0.141  4.642  -0.563 H2  A1BSI 39 
A1BSI H1  H16 H 0 1 N N N N N N 10.647 8.003  23.748 1.866  4.414  -0.187 H1  A1BSI 40 
A1BSI H3  H17 H 0 1 N N N N N N 9.532  8.273  22.366 1.196  3.779  -1.708 H3  A1BSI 41 
A1BSI H5  H18 H 0 1 N N N N N N 6.800  8.675  26.143 4.772  1.214  -1.172 H5  A1BSI 42 
A1BSI H4  H19 H 0 1 N N N N N N 8.500  8.153  24.443 3.037  2.960  -1.132 H4  A1BSI 43 
# 
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 
A1BSI C   O   SING N N 1  
A1BSI O   C1  SING N N 2  
A1BSI C1  C2  DOUB Y N 3  
A1BSI C2  C3  SING Y N 4  
A1BSI C3  C4  DOUB Y N 5  
A1BSI C5  C4  SING N N 6  
A1BSI F   C5  SING N N 7  
A1BSI F1  C5  SING N N 8  
A1BSI F2  C5  SING N N 9  
A1BSI C4  C6  SING Y N 10 
A1BSI C6  C7  DOUB Y N 11 
A1BSI C1  C7  SING Y N 12 
A1BSI C7  C8  SING N N 13 
A1BSI C8  C9  SING N N 14 
A1BSI O1  C9  DOUB N N 15 
A1BSI C9  N   SING N N 16 
A1BSI N   C10 SING N N 17 
A1BSI C10 C11 SING N N 18 
A1BSI C11 C12 SING N N 19 
A1BSI C12 C13 SING N N 20 
A1BSI C13 C14 SING N N 21 
A1BSI N1  C14 SING N N 22 
A1BSI C14 O2  DOUB N N 23 
A1BSI C15 C13 SING N N 24 
A1BSI N   C15 SING N N 25 
A1BSI N1  H16 SING N N 26 
A1BSI N1  H15 SING N N 27 
A1BSI C6  H6  SING N N 28 
A1BSI C8  H7  SING N N 29 
A1BSI C8  H8  SING N N 30 
A1BSI C10 H10 SING N N 31 
A1BSI C10 H9  SING N N 32 
A1BSI C13 H   SING N N 33 
A1BSI C15 H17 SING N N 34 
A1BSI C15 H18 SING N N 35 
A1BSI C12 H13 SING N N 36 
A1BSI C12 H14 SING N N 37 
A1BSI C11 H11 SING N N 38 
A1BSI C11 H12 SING N N 39 
A1BSI C   H2  SING N N 40 
A1BSI C   H1  SING N N 41 
A1BSI C   H3  SING N N 42 
A1BSI C3  H5  SING N N 43 
A1BSI C2  H4  SING N N 44 
# 
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 
A1BSI SMILES           ACDLabs              14.52   "O=C(Cc1cc(ccc1OC)C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                                   
A1BSI InChI            InChI                1.06    "InChI=1S/C16H19F3N2O3/c1-24-13-5-4-12(16(17,18)19)7-11(13)8-14(22)21-6-2-3-10(9-21)15(20)23/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,20,23)/t10-/m0/s1" 
A1BSI InChIKey         InChI                1.06    PQPPRBLQDZEENG-JTQLQIEISA-N                                                                                                                    
A1BSI SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F"                                                                                              
A1BSI SMILES           CACTVS               3.385   "COc1ccc(cc1CC(=O)N2CCC[CH](C2)C(N)=O)C(F)(F)F"                                                                                                
A1BSI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F"                                                                                              
A1BSI SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1CC(=O)N2CCCC(C2)C(=O)N)C(F)(F)F"                                                                                                   
# 
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 
A1BSI "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-methoxy-5-(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1BSI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-methoxy-5-(trifluoromethyl)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 
A1BSI "Create component" 2025-01-14 RCSB 
A1BSI "Initial release"  2025-02-26 RCSB 
# 
