data_A1BRN
# 
_chem_comp.id                                    A1BRN 
_chem_comp.name                                  "(3S)-1-{[2,5-bis(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 F6 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                        382.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRN 
_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        7HYK 
_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 
A1BRN N1  N1  N 0 1 N N N N N N 9.808  13.683 22.680 2.151  0.737  0.682  N1  A1BRN 1  
A1BRN C4  C1  C 0 1 N N N N N N 10.952 14.121 23.496 2.543  0.511  2.080  C4  A1BRN 2  
A1BRN C5  C2  C 0 1 N N N N N N 8.837  12.829 23.093 0.897  0.465  0.268  C5  A1BRN 3  
A1BRN C6  C3  C 0 1 N N N N N N 8.309  12.924 24.520 -0.117 -0.075 1.242  C6  A1BRN 4  
A1BRN C7  C4  C 0 1 Y N N N N N 8.417  11.583 25.214 -1.429 -0.292 0.533  C7  A1BRN 5  
A1BRN C8  C5  C 0 1 Y N N N N N 9.554  10.884 24.859 -2.404 0.687  0.569  C8  A1BRN 6  
A1BRN C10 C6  C 0 1 N N N N N N 10.512 8.916  23.742 -4.671 1.556  -0.042 C10 A1BRN 7  
A1BRN C13 C7  C 0 1 Y N N N N N 7.318  10.877 25.739 -1.655 -1.467 -0.159 C13 A1BRN 8  
A1BRN C15 C8  C 0 1 N N N N N N 9.741  14.301 21.348 3.150  1.270  -0.255 C15 A1BRN 9  
A1BRN F5  F1  F 0 1 N N N N N N 5.090  10.553 26.567 -1.048 -3.619 -0.956 F5  A1BRN 10 
A1BRN C14 C9  C 0 1 N N N N N N 6.123  11.422 26.496 -0.590 -2.532 -0.203 C14 A1BRN 11 
A1BRN F3  F2  F 0 1 N N N N N N 6.364  11.570 27.818 0.566  -2.010 -0.793 F3  A1BRN 12 
A1BRN F4  F3  F 0 1 N N N N N N 5.616  12.569 25.954 -0.300 -2.956 1.098  F4  A1BRN 13 
A1BRN C12 C10 C 0 1 Y N N N N N 7.371  9.487  25.700 -2.859 -1.666 -0.809 C12 A1BRN 14 
A1BRN C11 C11 C 0 1 Y N N N N N 8.448  8.812  25.154 -3.836 -0.689 -0.768 C11 A1BRN 15 
A1BRN C9  C12 C 0 1 Y N N N N N 9.558  9.513  24.702 -3.608 0.489  -0.082 C9  A1BRN 16 
A1BRN F2  F4  F 0 1 N N N N N N 10.241 7.646  23.452 -4.498 2.427  -1.123 F2  A1BRN 17 
A1BRN F1  F5  F 0 1 N N N N N N 11.757 9.041  24.164 -5.934 0.960  -0.121 F1  A1BRN 18 
A1BRN F   F6  F 0 1 N N N N N N 10.488 9.564  22.588 -4.568 2.273  1.156  F   A1BRN 19 
A1BRN O1  O1  O 0 1 N N N N N N 8.361  12.002 22.335 0.586  0.656  -0.888 O1  A1BRN 20 
A1BRN C3  C13 C 0 1 N N N N N N 12.274 13.982 22.750 3.793  -0.375 2.104  C3  A1BRN 21 
A1BRN C2  C14 C 0 1 N N N N N N 12.198 14.617 21.358 4.883  0.264  1.241  C2  A1BRN 22 
A1BRN C1  C15 C 0 1 N N S N N N 11.026 14.047 20.549 4.394  0.377  -0.210 C1  A1BRN 23 
A1BRN C   C16 C 0 1 N N N N N N 11.023 14.594 19.130 5.482  0.977  -1.062 C   A1BRN 24 
A1BRN O   O2  O 0 1 N N N N N N 10.827 15.790 18.906 6.544  1.284  -0.563 O   A1BRN 25 
A1BRN N   N2  N 0 1 N N N N N N 11.257 13.719 18.167 5.276  1.172  -2.380 N   A1BRN 26 
A1BRN H8  H1  H 0 1 N N N N N N 10.993 13.507 24.408 2.763  1.466  2.556  H8  A1BRN 27 
A1BRN H7  H2  H 0 1 N N N N N N 10.809 15.177 23.770 1.731  0.015  2.612  H7  A1BRN 28 
A1BRN H9  H3  H 0 1 N N N N N N 8.899  13.668 25.076 0.237  -1.023 1.648  H9  A1BRN 29 
A1BRN H10 H4  H 0 1 N N N N N N 7.254  13.236 24.496 -0.257 0.638  2.055  H10 A1BRN 30 
A1BRN H11 H5  H 0 1 N N N N N N 10.472 11.430 24.699 -2.226 1.607  1.106  H11 A1BRN 31 
A1BRN H15 H6  H 0 1 N N N N N N 8.888  13.876 20.799 2.739  1.273  -1.265 H15 A1BRN 32 
A1BRN H14 H7  H 0 1 N N N N N N 9.599  15.386 21.463 3.416  2.286  0.034  H14 A1BRN 33 
A1BRN H13 H8  H 0 1 N N N N N N 6.548  8.919  26.108 -3.036 -2.584 -1.349 H13 A1BRN 34 
A1BRN H12 H9  H 0 1 N N N N N N 8.425  7.735  25.079 -4.776 -0.844 -1.277 H12 A1BRN 35 
A1BRN H6  H10 H 0 1 N N N N N N 12.515 12.914 22.644 4.151  -0.471 3.129  H6  A1BRN 36 
A1BRN H5  H11 H 0 1 N N N N N N 13.066 14.481 23.328 3.548  -1.361 1.710  H5  A1BRN 37 
A1BRN H4  H12 H 0 1 N N N N N N 13.136 14.415 20.820 5.110  1.260  1.621  H4  A1BRN 38 
A1BRN H3  H13 H 0 1 N N N N N N 12.064 15.703 21.467 5.782  -0.352 1.276  H3  A1BRN 39 
A1BRN H   H14 H 0 1 N N N N N N 11.166 12.958 20.486 4.141  -0.614 -0.586 H   A1BRN 40 
A1BRN H1  H15 H 0 1 N N N N N N 11.280 14.019 17.213 4.426  0.926  -2.779 H1  A1BRN 41 
A1BRN H2  H16 H 0 1 N N N N N N 11.411 12.757 18.392 5.976  1.558  -2.929 H2  A1BRN 42 
# 
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 
A1BRN N   C   SING N N 1  
A1BRN O   C   DOUB N N 2  
A1BRN C   C1  SING N N 3  
A1BRN C1  C2  SING N N 4  
A1BRN C2  C3  SING N N 5  
A1BRN C3  C4  SING N N 6  
A1BRN C4  N1  SING N N 7  
A1BRN N1  C5  SING N N 8  
A1BRN O1  C5  DOUB N N 9  
A1BRN C5  C6  SING N N 10 
A1BRN C6  C7  SING N N 11 
A1BRN C7  C8  DOUB Y N 12 
A1BRN C8  C9  SING Y N 13 
A1BRN C10 C9  SING N N 14 
A1BRN F   C10 SING N N 15 
A1BRN F1  C10 SING N N 16 
A1BRN F2  C10 SING N N 17 
A1BRN C9  C11 DOUB Y N 18 
A1BRN C11 C12 SING Y N 19 
A1BRN C12 C13 DOUB Y N 20 
A1BRN C7  C13 SING Y N 21 
A1BRN C13 C14 SING N N 22 
A1BRN F3  C14 SING N N 23 
A1BRN F4  C14 SING N N 24 
A1BRN C14 F5  SING N N 25 
A1BRN C15 N1  SING N N 26 
A1BRN C1  C15 SING N N 27 
A1BRN C4  H8  SING N N 28 
A1BRN C4  H7  SING N N 29 
A1BRN C6  H9  SING N N 30 
A1BRN C6  H10 SING N N 31 
A1BRN C8  H11 SING N N 32 
A1BRN C15 H15 SING N N 33 
A1BRN C15 H14 SING N N 34 
A1BRN C12 H13 SING N N 35 
A1BRN C11 H12 SING N N 36 
A1BRN C3  H6  SING N N 37 
A1BRN C3  H5  SING N N 38 
A1BRN C2  H4  SING N N 39 
A1BRN C2  H3  SING N N 40 
A1BRN C1  H   SING N N 41 
A1BRN N   H1  SING N N 42 
A1BRN N   H2  SING N N 43 
# 
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 
A1BRN SMILES           ACDLabs              14.52   "O=C(Cc1cc(ccc1C(F)(F)F)C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                             
A1BRN InChI            InChI                1.06    "InChI=1S/C16H16F6N2O2/c17-15(18,19)11-3-4-12(16(20,21)22)10(6-11)7-13(25)24-5-1-2-9(8-24)14(23)26/h3-4,6,9H,1-2,5,7-8H2,(H2,23,26)/t9-/m0/s1" 
A1BRN InChIKey         InChI                1.06    STXHBHXJQBAUQV-VIFPVBQESA-N                                                                                                                    
A1BRN SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(ccc2C(F)(F)F)C(F)(F)F"                                                                                         
A1BRN SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(ccc2C(F)(F)F)C(F)(F)F"                                                                                          
A1BRN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F"                                                                                      
A1BRN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(F)(F)F)CC(=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 
A1BRN "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2,5-bis(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide"        
A1BRN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2,5-bis(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 
A1BRN "Create component" 2025-01-14 RCSB 
A1BRN "Initial release"  2025-02-26 RCSB 
# 
