data_A1BRI
# 
_chem_comp.id                                    A1BRI 
_chem_comp.name                                  "(3S)-N~1~-[2-(2,2,2-trifluoroethoxy)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                     2025-01-14 
_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                        345.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRI 
_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        7HXO 
_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 
A1BRI N1  N1  N 0 1 N N N N N N 9.437  14.316 22.517 -2.109 0.229  0.411  N1  A1BRI 1  
A1BRI C4  C1  C 0 1 N N N N N N 10.475 14.838 23.423 -1.717 1.616  0.127  C4  A1BRI 2  
A1BRI C5  C2  C 0 1 N N N N N N 8.422  13.490 22.898 -1.195 -0.761 0.390  C5  A1BRI 3  
A1BRI C6  C3  C 0 1 Y N N N N N 7.342  12.406 24.845 0.996  -1.547 -0.113 C6  A1BRI 4  
A1BRI C7  C4  C 0 1 Y N N N N N 6.240  12.812 25.599 0.553  -2.855 -0.230 C7  A1BRI 5  
A1BRI C8  C5  C 0 1 Y N N N N N 5.411  11.859 26.173 1.466  -3.885 -0.357 C8  A1BRI 6  
A1BRI C10 C6  C 0 1 Y N N N N N 6.765  10.094 25.269 3.271  -2.312 -0.253 C10 A1BRI 7  
A1BRI C13 C7  C 0 1 N N N N N N 10.489 9.441  23.195 4.519  1.705  0.108  C13 A1BRI 8  
A1BRI F2  F1  F 0 1 N N N N N N 11.320 10.144 23.937 3.996  2.176  1.317  F2  A1BRI 9  
A1BRI F   F2  F 0 1 N N N N N N 10.502 10.009 21.995 3.932  2.400  -0.956 F   A1BRI 10 
A1BRI F1  F3  F 0 1 N N N N N N 11.021 8.233  23.048 5.903  1.905  0.088  F1  A1BRI 11 
A1BRI C12 C8  C 0 1 N N N N N N 9.144  9.400  23.799 4.217  0.212  -0.031 C12 A1BRI 12 
A1BRI O2  O1  O 0 1 N N N N N N 8.705  10.764 23.930 2.803  0.007  -0.011 O2  A1BRI 13 
A1BRI C11 C9  C 0 1 Y N N N N N 7.597  11.043 24.690 2.363  -1.274 -0.125 C11 A1BRI 14 
A1BRI C9  C10 C 0 1 Y N N N N N 5.668  10.511 26.004 2.822  -3.614 -0.368 C9  A1BRI 15 
A1BRI N2  N2  N 0 1 N N N N N N 8.273  13.291 24.247 0.072  -0.500 0.011  N2  A1BRI 16 
A1BRI O1  O2  O 0 1 N N N N N N 7.656  13.014 22.077 -1.513 -1.890 0.712  O1  A1BRI 17 
A1BRI C3  C11 C 0 1 N N N N N N 11.857 14.797 22.775 -2.614 2.163  -0.988 C3  A1BRI 18 
A1BRI C2  C12 C 0 1 N N N N N N 11.822 15.426 21.383 -4.081 1.994  -0.587 C2  A1BRI 19 
A1BRI C14 C13 C 0 1 N N N N N N 9.411  14.941 21.189 -3.516 -0.058 0.725  C14 A1BRI 20 
A1BRI C1  C14 C 0 1 N N S N N N 10.763 14.746 20.493 -4.393 0.507  -0.402 C1  A1BRI 21 
A1BRI C   C15 C 0 1 N N N N N N 10.772 15.320 19.085 -5.846 0.339  -0.038 C   A1BRI 22 
A1BRI O   O3  O 0 1 N N N N N N 10.257 16.417 18.841 -6.562 1.312  0.063  O   A1BRI 23 
A1BRI N   N3  N 0 1 N N N N N N 11.349 14.574 18.154 -6.349 -0.893 0.174  N   A1BRI 24 
A1BRI H8  H1  H 0 1 N N N N N N 10.491 14.227 24.338 -1.841 2.222  1.025  H8  A1BRI 25 
A1BRI H7  H2  H 0 1 N N N N N N 10.233 15.879 23.682 -0.676 1.643  -0.192 H7  A1BRI 26 
A1BRI H10 H3  H 0 1 N N N N N N 6.033  13.863 25.735 -0.505 -3.070 -0.221 H10 A1BRI 27 
A1BRI H11 H4  H 0 1 N N N N N N 4.558  12.173 26.757 1.120  -4.904 -0.448 H11 A1BRI 28 
A1BRI H13 H5  H 0 1 N N N N N N 6.971  9.041  25.147 4.331  -2.103 -0.262 H13 A1BRI 29 
A1BRI H14 H6  H 0 1 N N N N N N 9.187  8.920  24.788 4.624  -0.155 -0.973 H14 A1BRI 30 
A1BRI H15 H7  H 0 1 N N N N N N 8.454  8.841  23.150 4.674  -0.329 0.798  H15 A1BRI 31 
A1BRI H12 H8  H 0 1 N N N N N N 5.009  9.779  26.448 3.532  -4.422 -0.468 H12 A1BRI 32 
A1BRI H9  H9  H 0 1 N N N N N N 8.869  13.812 24.857 0.344  0.412  -0.176 H9  A1BRI 33 
A1BRI H6  H10 H 0 1 N N N N N N 12.185 13.750 22.690 -2.399 3.220  -1.143 H6  A1BRI 34 
A1BRI H5  H11 H 0 1 N N N N N N 12.567 15.353 23.404 -2.423 1.614  -1.911 H5  A1BRI 35 
A1BRI H4  H12 H 0 1 N N N N N N 12.811 15.315 20.914 -4.265 2.522  0.348  H4  A1BRI 36 
A1BRI H3  H13 H 0 1 N N N N N N 11.579 16.495 21.478 -4.721 2.404  -1.368 H3  A1BRI 37 
A1BRI H17 H14 H 0 1 N N N N N N 8.619  14.477 20.583 -3.661 -1.136 0.799  H17 A1BRI 38 
A1BRI H16 H15 H 0 1 N N N N N N 9.208  16.017 21.296 -3.782 0.412  1.672  H16 A1BRI 39 
A1BRI H   H16 H 0 1 N N N N N N 10.984 13.670 20.442 -4.186 -0.027 -1.330 H   A1BRI 40 
A1BRI H1  H17 H 0 1 N N N N N N 11.381 14.893 17.207 -5.777 -1.672 0.093  H1  A1BRI 41 
A1BRI H2  H18 H 0 1 N N N N N N 11.753 13.693 18.399 -7.284 -1.001 0.408  H2  A1BRI 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 
A1BRI N   C   SING N N 1  
A1BRI O   C   DOUB N N 2  
A1BRI C   C1  SING N N 3  
A1BRI C1  C2  SING N N 4  
A1BRI C2  C3  SING N N 5  
A1BRI C3  C4  SING N N 6  
A1BRI C4  N1  SING N N 7  
A1BRI N1  C5  SING N N 8  
A1BRI O1  C5  DOUB N N 9  
A1BRI C5  N2  SING N N 10 
A1BRI N2  C6  SING N N 11 
A1BRI C6  C7  DOUB Y N 12 
A1BRI C7  C8  SING Y N 13 
A1BRI C8  C9  DOUB Y N 14 
A1BRI C9  C10 SING Y N 15 
A1BRI C10 C11 DOUB Y N 16 
A1BRI C6  C11 SING Y N 17 
A1BRI C11 O2  SING N N 18 
A1BRI O2  C12 SING N N 19 
A1BRI C12 C13 SING N N 20 
A1BRI F   C13 SING N N 21 
A1BRI F1  C13 SING N N 22 
A1BRI C13 F2  SING N N 23 
A1BRI C14 N1  SING N N 24 
A1BRI C1  C14 SING N N 25 
A1BRI C4  H8  SING N N 26 
A1BRI C4  H7  SING N N 27 
A1BRI C7  H10 SING N N 28 
A1BRI C8  H11 SING N N 29 
A1BRI C10 H13 SING N N 30 
A1BRI C12 H14 SING N N 31 
A1BRI C12 H15 SING N N 32 
A1BRI C9  H12 SING N N 33 
A1BRI N2  H9  SING N N 34 
A1BRI C3  H6  SING N N 35 
A1BRI C3  H5  SING N N 36 
A1BRI C2  H4  SING N N 37 
A1BRI C2  H3  SING N N 38 
A1BRI C14 H17 SING N N 39 
A1BRI C14 H16 SING N N 40 
A1BRI C1  H   SING N N 41 
A1BRI N   H1  SING N N 42 
A1BRI 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 
A1BRI SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1OCC(F)(F)F)N1CCCC(C1)C(N)=O"                                                                                                          
A1BRI InChI            InChI                1.06    "InChI=1S/C15H18F3N3O3/c16-15(17,18)9-24-12-6-2-1-5-11(12)20-14(23)21-7-3-4-10(8-21)13(19)22/h1-2,5-6,10H,3-4,7-9H2,(H2,19,22)(H,20,23)/t10-/m0/s1" 
A1BRI InChIKey         InChI                1.06    XHGBHCKDUHPBTE-JTQLQIEISA-N                                                                                                                         
A1BRI SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2OCC(F)(F)F"                                                                                                      
A1BRI SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Nc2ccccc2OCC(F)(F)F"                                                                                                       
A1BRI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)OCC(F)(F)F"                                                                                                 
A1BRI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)OCC(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 
A1BRI "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1,3-dicarboxamide"           
A1BRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[2-[2,2,2-tris(fluoranyl)ethoxy]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 
A1BRI "Create component" 2025-01-14 RCSB 
A1BRI "Initial release"  2025-02-26 RCSB 
# 
