data_A1BS4
# 
_chem_comp.id                                    A1BS4 
_chem_comp.name                                  "(3S)-N~1~-[2-methoxy-3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        345.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS4 
_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        7HXR 
_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 
A1BS4 N1  N1  N 0 1 N N N N N N 25.385 14.020 10.580 2.364  0.368  -0.391 N1  A1BS4 1  
A1BS4 C4  C1  C 0 1 N N N N N N 24.311 14.631 9.781  2.373  1.807  -0.096 C4  A1BS4 2  
A1BS4 C5  C2  C 0 1 N N N N N N 22.953 14.492 10.459 3.374  2.072  1.033  C5  A1BS4 3  
A1BS4 C6  C3  C 0 1 N N N N N N 23.010 14.946 11.920 4.740  1.502  0.644  C6  A1BS4 4  
A1BS4 C7  C4  C 0 1 N N S N N N 24.139 14.231 12.675 4.625  -0.011 0.446  C7  A1BS4 5  
A1BS4 C8  C5  C 0 1 N N N N N N 24.210 14.665 14.129 5.977  -0.576 0.094  C8  A1BS4 6  
A1BS4 C10 C6  C 0 1 Y N N N N N 26.193 10.135 8.767  -1.064 -1.851 0.189  C10 A1BS4 7  
A1BS4 C13 C7  C 0 1 Y N N N N N 28.231 10.411 6.853  -3.521 -0.568 0.178  C13 A1BS4 8  
A1BS4 F2  F1  F 0 1 N N N N N N 28.734 11.013 4.653  -5.878 -0.828 0.288  F2  A1BS4 9  
A1BS4 C14 C8  C 0 1 N N N N N N 29.247 10.492 5.757  -4.859 0.124  0.173  C14 A1BS4 10 
A1BS4 F   F2  F 0 1 N N N N N N 29.751 9.286  5.435  -4.928 1.013  1.252  F   A1BS4 11 
A1BS4 F1  F3  F 0 1 N N N N N N 30.287 11.224 6.092  -5.014 0.831  -1.024 F1  A1BS4 12 
A1BS4 C1  C9  C 0 1 Y N N N N N 27.634 11.533 7.437  -2.356 0.174  0.075  C1  A1BS4 13 
A1BS4 O   O1  O 0 1 N N N N N N 28.046 12.791 7.043  -2.418 1.528  -0.031 O   A1BS4 14 
A1BS4 C   C10 C 0 1 N N N N N N 28.940 13.471 7.930  -2.495 2.073  -1.350 C   A1BS4 15 
A1BS4 C12 C11 C 0 1 Y N N N N N 27.799 9.159  7.265  -3.456 -1.946 0.280  C12 A1BS4 16 
A1BS4 C11 C12 C 0 1 Y N N N N N 26.795 9.020  8.208  -2.230 -2.585 0.292  C11 A1BS4 17 
A1BS4 C2  C13 C 0 1 Y N N N N N 26.611 11.403 8.382  -1.121 -0.470 0.080  C2  A1BS4 18 
A1BS4 N   N2  N 0 1 N N N N N N 25.980 12.566 8.885  0.061  0.277  -0.023 N   A1BS4 19 
A1BS4 C3  C14 C 0 1 N N N N N N 26.078 12.909 10.191 1.209  -0.327 -0.388 C3  A1BS4 20 
A1BS4 O1  O2  O 0 1 N N N N N N 26.819 12.316 10.957 1.203  -1.498 -0.715 O1  A1BS4 21 
A1BS4 C9  C15 C 0 1 N N N N N N 25.472 14.483 11.968 3.638  -0.299 -0.696 C9  A1BS4 22 
A1BS4 O2  O3  O 0 1 N N N N N N 24.625 15.788 14.443 6.938  0.159  0.009  O2  A1BS4 23 
A1BS4 N2  N3  N 0 1 N N N N N N 23.845 13.753 15.023 6.118  -1.898 -0.127 N2  A1BS4 24 
A1BS4 H5  H1  H 0 1 N N N N N N 24.533 15.700 9.644  2.671  2.361  -0.986 H5  A1BS4 25 
A1BS4 H6  H2  H 0 1 N N N N N N 24.271 14.136 8.800  1.378  2.122  0.217  H6  A1BS4 26 
A1BS4 H7  H3  H 0 1 N N N N N N 22.219 15.110 9.921  3.461  3.147  1.197  H7  A1BS4 27 
A1BS4 H8  H4  H 0 1 N N N N N N 22.641 13.438 10.424 3.026  1.592  1.948  H8  A1BS4 28 
A1BS4 H9  H5  H 0 1 N N N N N N 23.186 16.031 11.953 5.075  1.966  -0.284 H9  A1BS4 29 
A1BS4 H10 H6  H 0 1 N N N N N N 22.050 14.716 12.406 5.460  1.712  1.435  H10 A1BS4 30 
A1BS4 H   H7  H 0 1 N N N N N N 23.936 13.150 12.648 4.266  -0.472 1.366  H   A1BS4 31 
A1BS4 H15 H8  H 0 1 N N N N N N 25.405 10.020 9.496  -0.107 -2.353 0.198  H15 A1BS4 32 
A1BS4 H2  H9  H 0 1 N N N N N N 29.195 14.456 7.511  -3.391 1.699  -1.846 H2  A1BS4 33 
A1BS4 H3  H10 H 0 1 N N N N N N 28.455 13.604 8.908  -2.540 3.161  -1.292 H3  A1BS4 34 
A1BS4 H1  H11 H 0 1 N N N N N N 29.857 12.876 8.053  -1.614 1.775  -1.918 H1  A1BS4 35 
A1BS4 H17 H12 H 0 1 N N N N N N 28.255 8.276  6.842  -4.365 -2.523 0.361  H17 A1BS4 36 
A1BS4 H16 H13 H 0 1 N N N N N N 26.478 8.033  8.511  -2.184 -3.660 0.381  H16 A1BS4 37 
A1BS4 H4  H14 H 0 1 N N N N N N 25.452 13.145 8.264  0.052  1.228  0.168  H4  A1BS4 38 
A1BS4 H13 H15 H 0 1 N N N N N N 25.696 15.560 11.982 3.476  -1.374 -0.776 H13 A1BS4 39 
A1BS4 H14 H16 H 0 1 N N N N N N 26.272 13.935 12.488 4.042  0.083  -1.633 H14 A1BS4 40 
A1BS4 H11 H17 H 0 1 N N N N N N 23.899 13.961 16.000 5.349  -2.486 -0.060 H11 A1BS4 41 
A1BS4 H12 H18 H 0 1 N N N N N N 23.516 12.859 14.719 6.988  -2.262 -0.354 H12 A1BS4 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 
A1BS4 C   O   SING N N 1  
A1BS4 O   C1  SING N N 2  
A1BS4 C1  C2  DOUB Y N 3  
A1BS4 N   C2  SING N N 4  
A1BS4 C3  N   SING N N 5  
A1BS4 O1  C3  DOUB N N 6  
A1BS4 N1  C3  SING N N 7  
A1BS4 N1  C4  SING N N 8  
A1BS4 C4  C5  SING N N 9  
A1BS4 C5  C6  SING N N 10 
A1BS4 C6  C7  SING N N 11 
A1BS4 C8  C7  SING N N 12 
A1BS4 N2  C8  SING N N 13 
A1BS4 O2  C8  DOUB N N 14 
A1BS4 C7  C9  SING N N 15 
A1BS4 C9  N1  SING N N 16 
A1BS4 C2  C10 SING Y N 17 
A1BS4 C10 C11 DOUB Y N 18 
A1BS4 C11 C12 SING Y N 19 
A1BS4 C12 C13 DOUB Y N 20 
A1BS4 C1  C13 SING Y N 21 
A1BS4 C13 C14 SING N N 22 
A1BS4 F   C14 SING N N 23 
A1BS4 F1  C14 SING N N 24 
A1BS4 C14 F2  SING N N 25 
A1BS4 C4  H5  SING N N 26 
A1BS4 C4  H6  SING N N 27 
A1BS4 C5  H7  SING N N 28 
A1BS4 C5  H8  SING N N 29 
A1BS4 C6  H9  SING N N 30 
A1BS4 C6  H10 SING N N 31 
A1BS4 C7  H   SING N N 32 
A1BS4 C10 H15 SING N N 33 
A1BS4 C   H2  SING N N 34 
A1BS4 C   H3  SING N N 35 
A1BS4 C   H1  SING N N 36 
A1BS4 C12 H17 SING N N 37 
A1BS4 C11 H16 SING N N 38 
A1BS4 N   H4  SING N N 39 
A1BS4 C9  H13 SING N N 40 
A1BS4 C9  H14 SING N N 41 
A1BS4 N2  H11 SING N N 42 
A1BS4 N2  H12 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 
A1BS4 SMILES           ACDLabs              14.52   "O=C(Nc1cccc(c1OC)C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                                        
A1BS4 InChI            InChI                1.06    "InChI=1S/C15H18F3N3O3/c1-24-12-10(15(16,17)18)5-2-6-11(12)20-14(23)21-7-3-4-9(8-21)13(19)22/h2,5-6,9H,3-4,7-8H2,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1" 
A1BS4 InChIKey         InChI                1.06    WZNDKOZCMMEGCM-VIFPVBQESA-N                                                                                                                         
A1BS4 SMILES_CANONICAL CACTVS               3.385   "COc1c(NC(=O)N2CCC[C@@H](C2)C(N)=O)cccc1C(F)(F)F"                                                                                                   
A1BS4 SMILES           CACTVS               3.385   "COc1c(NC(=O)N2CCC[CH](C2)C(N)=O)cccc1C(F)(F)F"                                                                                                     
A1BS4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccc1NC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F"                                                                                                   
A1BS4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccc1NC(=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 
A1BS4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-methoxy-3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide"     
A1BS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[2-methoxy-3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BS4 "Create component" 2025-01-15 RCSB 
A1BS4 "Initial release"  2025-02-26 RCSB 
# 
