data_A1BS7
# 
_chem_comp.id                                    A1BS7 
_chem_comp.name                                  "(3S)-N~1~-[2-methoxy-5-(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                     A1BS7 
_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        7HYW 
_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 
A1BS7 N1  N1  N 0 1 N N N N N N 10.152 13.503 22.375 2.003  1.159  -0.279 N1  A1BS7 1  
A1BS7 C4  C1  C 0 1 Y N N N N N 7.032  10.325 26.279 -3.371 -0.005 -0.023 C4  A1BS7 2  
A1BS7 C5  C2  C 0 1 N N N N N N 5.980  10.618 27.302 -4.397 1.097  -0.071 C5  A1BS7 3  
A1BS7 C6  C3  C 0 1 Y N N N N N 7.738  11.371 25.698 -2.028 0.296  -0.158 C6  A1BS7 4  
A1BS7 C7  C4  C 0 1 Y N N N N N 8.713  11.113 24.737 -1.083 -0.717 -0.113 C7  A1BS7 5  
A1BS7 C8  C5  C 0 1 N N N N N N 9.316  12.511 22.802 0.711  0.847  -0.054 C8  A1BS7 6  
A1BS7 C10 C6  C 0 1 N N N N N N 12.538 14.150 22.454 3.650  2.608  0.790  C10 A1BS7 7  
A1BS7 C13 C7  C 0 1 N N N N N N 11.182 14.461 18.835 5.225  -0.778 -0.064 C13 A1BS7 8  
A1BS7 O2  O1  O 0 1 N N N N N N 10.751 15.598 18.606 6.334  -0.378 -0.347 O2  A1BS7 9  
A1BS7 N2  N2  N 0 1 N N N N N N 11.494 13.600 17.878 4.948  -2.096 -0.123 N2  A1BS7 10 
A1BS7 C12 C8  C 0 1 N N S N N N 11.319 13.948 20.258 4.155  0.199  0.353  C12 A1BS7 11 
A1BS7 C11 C9  C 0 1 N N N N N N 12.366 14.741 21.054 4.726  1.619  0.335  C11 A1BS7 12 
A1BS7 C9  C10 C 0 1 N N N N N N 11.211 14.131 23.183 2.466  2.550  -0.180 C9  A1BS7 13 
A1BS7 C14 C11 C 0 1 N N N N N N 9.997  14.042 21.017 2.977  0.113  -0.622 C14 A1BS7 14 
A1BS7 O1  O2  O 0 1 N N N N N N 8.435  12.062 22.082 -0.064 1.704  0.324  O1  A1BS7 15 
A1BS7 N   N3  N 0 1 N N N N N N 9.455  12.133 24.098 0.279  -0.414 -0.249 N   A1BS7 16 
A1BS7 C1  C12 C 0 1 Y N N N N N 8.977  9.790  24.366 -1.490 -2.037 0.068  C1  A1BS7 17 
A1BS7 O   O3  O 0 1 N N N N N N 9.928  9.647  23.391 -0.568 -3.036 0.107  O   A1BS7 18 
A1BS7 C   C13 C 0 1 N N N N N N 10.331 8.320  23.046 -1.058 -4.365 0.290  C   A1BS7 19 
A1BS7 F2  F1  F 0 1 N N N N N N 5.252  11.676 27.009 -4.813 1.290  -1.393 F2  A1BS7 20 
A1BS7 F1  F2  F 0 1 N N N N N N 5.085  9.636  27.436 -5.498 0.745  0.717  F1  A1BS7 21 
A1BS7 F   F3  F 0 1 N N N N N N 6.502  10.852 28.497 -3.833 2.281  0.417  F   A1BS7 22 
A1BS7 C3  C14 C 0 1 Y N N N N N 7.315  9.018  25.910 -3.774 -1.314 0.163  C3  A1BS7 23 
A1BS7 C2  C15 C 0 1 Y N N N N N 8.281  8.743  24.956 -2.837 -2.331 0.202  C2  A1BS7 24 
A1BS7 H6  H1  H 0 1 N N N N N N 7.530  12.389 25.993 -1.716 1.320  -0.298 H6  A1BS7 25 
A1BS7 H10 H2  H 0 1 N N N N N N 13.255 14.762 23.021 3.313  2.343  1.792  H10 A1BS7 26 
A1BS7 H11 H3  H 0 1 N N N N N N 12.920 13.122 22.369 4.064  3.616  0.799  H11 A1BS7 27 
A1BS7 H15 H4  H 0 1 N N N N N N 11.385 13.858 16.918 5.636  -2.724 -0.391 H15 A1BS7 28 
A1BS7 H14 H5  H 0 1 N N N N N N 11.839 12.692 18.115 4.061  -2.415 0.104  H14 A1BS7 29 
A1BS7 H   H6  H 0 1 N N N N N N 11.631 12.894 20.225 3.814  -0.043 1.359  H   A1BS7 30 
A1BS7 H12 H7  H 0 1 N N N N N N 12.038 15.787 21.141 5.045  1.869  -0.677 H12 A1BS7 31 
A1BS7 H13 H8  H 0 1 N N N N N N 13.329 14.702 20.524 5.580  1.676  1.009  H13 A1BS7 32 
A1BS7 H9  H9  H 0 1 N N N N N N 10.917 15.165 23.414 2.781  2.901  -1.163 H9  A1BS7 33 
A1BS7 H8  H10 H 0 1 N N N N N N 11.327 13.565 24.119 1.657  3.178  0.193  H8  A1BS7 34 
A1BS7 H16 H11 H 0 1 N N N N N N 9.687  15.096 21.078 2.505  -0.866 -0.540 H16 A1BS7 35 
A1BS7 H17 H12 H 0 1 N N N N N N 9.229  13.464 20.482 3.333  0.266  -1.641 H17 A1BS7 36 
A1BS7 H7  H13 H 0 1 N N N N N N 10.138 12.615 24.646 0.910  -1.113 -0.484 H7  A1BS7 37 
A1BS7 H2  H14 H 0 1 N N N N N N 11.094 8.362  22.255 -1.597 -4.427 1.236  H2  A1BS7 38 
A1BS7 H1  H15 H 0 1 N N N N N N 10.749 7.822  23.933 -1.731 -4.620 -0.529 H1  A1BS7 39 
A1BS7 H3  H16 H 0 1 N N N N N N 9.459  7.755  22.685 -0.221 -5.063 0.303  H3  A1BS7 40 
A1BS7 H5  H17 H 0 1 N N N N N N 6.775  8.205  26.372 -4.824 -1.545 0.268  H5  A1BS7 41 
A1BS7 H4  H18 H 0 1 N N N N N N 8.491  7.722  24.673 -3.155 -3.353 0.343  H4  A1BS7 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 
A1BS7 C   O   SING N N 1  
A1BS7 O   C1  SING N N 2  
A1BS7 C1  C2  DOUB Y N 3  
A1BS7 C2  C3  SING Y N 4  
A1BS7 C3  C4  DOUB Y N 5  
A1BS7 C5  C4  SING N N 6  
A1BS7 F   C5  SING N N 7  
A1BS7 F1  C5  SING N N 8  
A1BS7 F2  C5  SING N N 9  
A1BS7 C4  C6  SING Y N 10 
A1BS7 C6  C7  DOUB Y N 11 
A1BS7 C1  C7  SING Y N 12 
A1BS7 C7  N   SING N N 13 
A1BS7 N   C8  SING N N 14 
A1BS7 O1  C8  DOUB N N 15 
A1BS7 C8  N1  SING N N 16 
A1BS7 N1  C9  SING N N 17 
A1BS7 C9  C10 SING N N 18 
A1BS7 C10 C11 SING N N 19 
A1BS7 C11 C12 SING N N 20 
A1BS7 C12 C13 SING N N 21 
A1BS7 N2  C13 SING N N 22 
A1BS7 C13 O2  DOUB N N 23 
A1BS7 C14 C12 SING N N 24 
A1BS7 N1  C14 SING N N 25 
A1BS7 C6  H6  SING N N 26 
A1BS7 C10 H10 SING N N 27 
A1BS7 C10 H11 SING N N 28 
A1BS7 N2  H15 SING N N 29 
A1BS7 N2  H14 SING N N 30 
A1BS7 C12 H   SING N N 31 
A1BS7 C11 H12 SING N N 32 
A1BS7 C11 H13 SING N N 33 
A1BS7 C9  H9  SING N N 34 
A1BS7 C9  H8  SING N N 35 
A1BS7 C14 H16 SING N N 36 
A1BS7 C14 H17 SING N N 37 
A1BS7 N   H7  SING N N 38 
A1BS7 C   H2  SING N N 39 
A1BS7 C   H1  SING N N 40 
A1BS7 C   H3  SING N N 41 
A1BS7 C3  H5  SING N N 42 
A1BS7 C2  H4  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 
A1BS7 SMILES           ACDLabs              14.52   "O=C(Nc1cc(ccc1OC)C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                                        
A1BS7 InChI            InChI                1.06    "InChI=1S/C15H18F3N3O3/c1-24-12-5-4-10(15(16,17)18)7-11(12)20-14(23)21-6-2-3-9(8-21)13(19)22/h4-5,7,9H,2-3,6,8H2,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1" 
A1BS7 InChIKey         InChI                1.06    UHMSXUXAJDYIHG-VIFPVBQESA-N                                                                                                                         
A1BS7 SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F"                                                                                                   
A1BS7 SMILES           CACTVS               3.385   "COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)C(F)(F)F"                                                                                                     
A1BS7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F"                                                                                                   
A1BS7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1NC(=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 
A1BS7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide"     
A1BS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[2-methoxy-5-(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 
A1BS7 "Create component" 2025-01-15 RCSB 
A1BS7 "Initial release"  2025-02-26 RCSB 
# 
