data_A1B30
# 
_chem_comp.id                                    A1B30 
_chem_comp.name                                  "(3S)-N~1~-[2-methoxy-5-(trifluoromethyl)phenyl]-N~1~-methylpiperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 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                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        359.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B30 
_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        7I5K 
_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 
A1B30 N1  N1  N 0 1 N N N N N N 10.404 13.689 22.231 1.489  -1.361 0.175  N1  A1B30 1  
A1B30 C4  C1  C 0 1 Y N N N N N 7.896  10.884 26.270 -2.067 1.167  0.084  C4  A1B30 2  
A1B30 C5  C2  C 0 1 N N N N N N 7.150  11.423 27.474 -2.166 2.624  0.456  C5  A1B30 3  
A1B30 C6  C3  C 0 1 Y N N N N N 7.995  11.621 25.083 -1.320 0.306  0.866  C6  A1B30 4  
A1B30 C7  C4  C 0 1 Y N N N N N 8.636  11.101 23.951 -1.228 -1.035 0.525  C7  A1B30 5  
A1B30 C8  C5  C 0 1 N N N N N N 8.077  12.226 21.794 -1.144 -2.858 2.208  C8  A1B30 6  
A1B30 C10 C6  C 0 1 N N N N N N 11.255 14.584 23.008 0.819  -1.345 -1.133 C10 A1B30 7  
A1B30 C13 C7  C 0 1 N N S N N N 11.528 14.144 20.128 2.820  0.635  -0.271 C13 A1B30 8  
A1B30 C15 C8  C 0 1 N N N N N N 10.194 14.009 20.822 2.840  -0.793 0.283  C15 A1B30 9  
A1B30 O2  O1  O 0 1 N N N N N N 10.817 15.737 18.505 4.723  1.534  -1.340 O2  A1B30 10 
A1B30 C14 C9  C 0 1 N N N N N N 11.205 14.596 18.719 4.222  1.186  -0.291 C14 A1B30 11 
A1B30 N2  N2  N 0 1 N N N N N N 11.324 13.683 17.769 4.921  1.294  0.857  N2  A1B30 12 
A1B30 C12 C10 C 0 1 N N N N N N 12.283 15.229 20.874 2.258  0.618  -1.694 C12 A1B30 13 
A1B30 C11 C11 C 0 1 N N N N N N 12.541 14.838 22.318 0.822  0.089  -1.671 C11 A1B30 14 
A1B30 C9  C12 C 0 1 N N N N N N 10.211 12.647 22.951 0.875  -1.882 1.255  C9  A1B30 15 
A1B30 O1  O2  O 0 1 N N N N N N 11.071 12.242 23.708 1.535  -2.325 2.175  O1  A1B30 16 
A1B30 N   N3  N 0 1 N N N N N N 9.031  11.983 22.868 -0.471 -1.911 1.316  N   A1B30 17 
A1B30 C1  C13 C 0 1 Y N N N N N 9.139  9.790  24.031 -1.890 -1.510 -0.606 C1  A1B30 18 
A1B30 O   O3  O 0 1 N N N N N N 9.797  9.325  22.937 -1.799 -2.823 -0.947 O   A1B30 19 
A1B30 C   C14 C 0 1 N N N N N N 9.487  8.013  22.531 -2.499 -3.238 -2.122 C   A1B30 20 
A1B30 F2  F1  F 0 1 N N N N N N 7.629  12.525 27.977 -1.131 3.335  -0.162 F2  A1B30 21 
A1B30 F1  F2  F 0 1 N N N N N N 5.908  11.585 27.262 -3.398 3.132  0.030  F1  A1B30 22 
A1B30 F   F3  F 0 1 N N N N N N 7.167  10.628 28.509 -2.060 2.760  1.844  F   A1B30 23 
A1B30 C3  C15 C 0 1 Y N N N N N 8.417  9.603  26.310 -2.728 0.695  -1.034 C3  A1B30 24 
A1B30 C2  C16 C 0 1 Y N N N N N 9.020  9.048  25.195 -2.636 -0.640 -1.383 C2  A1B30 25 
A1B30 H6  H1  H 0 1 N N N N N N 7.568  12.612 25.039 -0.808 0.677  1.741  H6  A1B30 26 
A1B30 H8  H2  H 0 1 N N N N N N 8.522  12.910 21.056 -1.248 -3.820 1.706  H8  A1B30 27 
A1B30 H7  H3  H 0 1 N N N N N N 7.824  11.273 21.306 -0.553 -2.985 3.116  H7  A1B30 28 
A1B30 H9  H4  H 0 1 N N N N N N 7.165  12.678 22.210 -2.131 -2.475 2.468  H9  A1B30 29 
A1B30 H11 H5  H 0 1 N N N N N N 10.731 15.540 23.153 1.353  -1.996 -1.825 H11 A1B30 30 
A1B30 H10 H6  H 0 1 N N N N N N 11.458 14.125 23.987 -0.208 -1.691 -1.021 H10 A1B30 31 
A1B30 H   H7  H 0 1 N N N N N N 12.083 13.194 20.130 2.192  1.262  0.361  H   A1B30 32 
A1B30 H18 H8  H 0 1 N N N N N N 9.642  14.957 20.740 3.146  -0.775 1.329  H18 A1B30 33 
A1B30 H19 H9  H 0 1 N N N N N N 9.614  13.204 20.347 3.539  -1.399 -0.294 H19 A1B30 34 
A1B30 H17 H10 H 0 1 N N N N N N 11.092 13.912 16.824 4.521  1.016  1.696  H17 A1B30 35 
A1B30 H16 H11 H 0 1 N N N N N N 11.646 12.764 17.996 5.823  1.649  0.844  H16 A1B30 36 
A1B30 H14 H12 H 0 1 N N N N N N 11.689 16.155 20.855 2.266  1.630  -2.100 H14 A1B30 37 
A1B30 H15 H13 H 0 1 N N N N N N 13.247 15.402 20.373 2.873  -0.029 -2.320 H15 A1B30 38 
A1B30 H12 H14 H 0 1 N N N N N N 13.073 15.655 22.828 0.414  0.099  -2.682 H12 A1B30 39 
A1B30 H13 H15 H 0 1 N N N N N N 13.156 13.926 22.345 0.212  0.721  -1.026 H13 A1B30 40 
A1B30 H1  H16 H 0 1 N N N N N N 10.080 7.754  21.641 -2.343 -4.305 -2.280 H1  A1B30 41 
A1B30 H2  H17 H 0 1 N N N N N N 9.723  7.312  23.345 -3.564 -3.040 -1.999 H2  A1B30 42 
A1B30 H3  H18 H 0 1 N N N N N N 8.416  7.948  22.289 -2.124 -2.684 -2.983 H3  A1B30 43 
A1B30 H5  H19 H 0 1 N N N N N N 8.352  9.029  27.223 -3.311 1.371  -1.641 H5  A1B30 44 
A1B30 H4  H20 H 0 1 N N N N N N 9.398  8.037  25.232 -3.150 -1.006 -2.260 H4  A1B30 45 
# 
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 
A1B30 C   O   SING N N 1  
A1B30 O   C1  SING N N 2  
A1B30 C1  C2  DOUB Y N 3  
A1B30 C2  C3  SING Y N 4  
A1B30 C3  C4  DOUB Y N 5  
A1B30 C5  C4  SING N N 6  
A1B30 F   C5  SING N N 7  
A1B30 F1  C5  SING N N 8  
A1B30 F2  C5  SING N N 9  
A1B30 C4  C6  SING Y N 10 
A1B30 C6  C7  DOUB Y N 11 
A1B30 C1  C7  SING Y N 12 
A1B30 C7  N   SING N N 13 
A1B30 C8  N   SING N N 14 
A1B30 N   C9  SING N N 15 
A1B30 O1  C9  DOUB N N 16 
A1B30 C9  N1  SING N N 17 
A1B30 N1  C10 SING N N 18 
A1B30 C10 C11 SING N N 19 
A1B30 C11 C12 SING N N 20 
A1B30 C12 C13 SING N N 21 
A1B30 C13 C14 SING N N 22 
A1B30 N2  C14 SING N N 23 
A1B30 C14 O2  DOUB N N 24 
A1B30 C15 C13 SING N N 25 
A1B30 N1  C15 SING N N 26 
A1B30 C6  H6  SING N N 27 
A1B30 C8  H8  SING N N 28 
A1B30 C8  H7  SING N N 29 
A1B30 C8  H9  SING N N 30 
A1B30 C10 H11 SING N N 31 
A1B30 C10 H10 SING N N 32 
A1B30 C13 H   SING N N 33 
A1B30 C15 H18 SING N N 34 
A1B30 C15 H19 SING N N 35 
A1B30 N2  H17 SING N N 36 
A1B30 N2  H16 SING N N 37 
A1B30 C12 H14 SING N N 38 
A1B30 C12 H15 SING N N 39 
A1B30 C11 H12 SING N N 40 
A1B30 C11 H13 SING N N 41 
A1B30 C   H1  SING N N 42 
A1B30 C   H2  SING N N 43 
A1B30 C   H3  SING N N 44 
A1B30 C3  H5  SING N N 45 
A1B30 C2  H4  SING N N 46 
# 
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 
A1B30 SMILES           ACDLabs              14.52   "O=C(N(C)c1cc(ccc1OC)C(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                                   
A1B30 InChI            InChI                1.06    "InChI=1S/C16H20F3N3O3/c1-21(15(24)22-7-3-4-10(9-22)14(20)23)12-8-11(16(17,18)19)5-6-13(12)25-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,20,23)/t10-/m0/s1" 
A1B30 InChIKey         InChI                1.06    OWHZNNVHZNXEAS-JTQLQIEISA-N                                                                                                                       
A1B30 SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F"                                                                                              
A1B30 SMILES           CACTVS               3.385   "COc1ccc(cc1N(C)C(=O)N2CCC[CH](C2)C(N)=O)C(F)(F)F"                                                                                                
A1B30 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(c1cc(ccc1OC)C(F)(F)F)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                              
A1B30 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(c1cc(ccc1OC)C(F)(F)F)C(=O)N2CCCC(C2)C(=O)N"                                                                                                   
# 
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 
A1B30 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-methoxy-5-(trifluoromethyl)phenyl]-N~1~-methylpiperidine-1,3-dicarboxamide"       
A1B30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[2-methoxy-5-(trifluoromethyl)phenyl]-~{N}1-methyl-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 
A1B30 "Create component" 2025-03-21 RCSB 
A1B30 "Initial release"  2025-04-02 RCSB 
# 
