data_A1BOK
# 
_chem_comp.id                                    A1BOK 
_chem_comp.name                                  "(3S)-1-{[2-chloro-5-(trifluoromethyl)phenyl]acetyl}pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Cl F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        334.721 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOK 
_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        7HWT 
_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 
A1BOK N1  N1  N  0 1 N N N N N N 11.154 14.269 22.381 2.332  0.051  -0.278 N1  A1BOK 1  
A1BOK C4  C1  C  0 1 N N N N N N 10.556 13.874 23.524 1.031  -0.156 0.007  C4  A1BOK 2  
A1BOK C5  C2  C  0 1 N N N N N N 9.104  13.454 23.405 0.038  -0.362 -1.107 C5  A1BOK 3  
A1BOK C6  C3  C  0 1 Y N N N N N 8.768  12.282 24.297 -1.336 -0.570 -0.524 C6  A1BOK 4  
A1BOK C7  C4  C  0 1 Y N N N N N 7.889  12.457 25.360 -2.238 0.476  -0.489 C7  A1BOK 5  
A1BOK C8  C5  C  0 1 Y N N N N N 7.458  11.399 26.148 -3.498 0.285  0.046  C8  A1BOK 6  
A1BOK C10 C6  C  0 1 Y N N N N N 7.919  10.120 25.863 -3.856 -0.952 0.547  C10 A1BOK 7  
A1BOK C13 C7  C  0 1 N N N N N N 10.527 14.247 21.053 3.405  0.265  0.709  C13 A1BOK 8  
A1BOK CL  CL1 CL 0 0 N N N N N N 10.400 10.709 22.809 -0.566 -3.127 -0.077 CL  A1BOK 9  
A1BOK C12 C8  C  0 1 Y N N N N N 9.226  10.992 24.059 -1.696 -1.811 -0.028 C12 A1BOK 10 
A1BOK C11 C9  C  0 1 Y N N N N N 8.803  9.916  24.818 -2.955 -1.999 0.513  C11 A1BOK 11 
A1BOK C9  C10 C  0 1 N N N N N N 6.519  11.654 27.277 -4.481 1.427  0.084  C9  A1BOK 12 
A1BOK F2  F1  F  0 1 N N N N N N 6.636  10.769 28.244 -5.238 1.430  -1.093 F2  A1BOK 13 
A1BOK F1  F2  F  0 1 N N N N N N 6.735  12.815 27.861 -5.332 1.274  1.184  F1  A1BOK 14 
A1BOK F   F3  F  0 1 N N N N N N 5.250  11.696 26.879 -3.787 2.637  0.195  F   A1BOK 15 
A1BOK O1  O1  O  0 1 N N N N N N 11.136 13.883 24.597 0.660  -0.177 1.162  O1  A1BOK 16 
A1BOK C3  C11 C  0 1 N N N N N N 12.512 14.824 22.339 2.917  0.093  -1.627 C3  A1BOK 17 
A1BOK C2  C12 C  0 1 N N N N N N 12.586 15.426 20.938 4.424  0.380  -1.464 C2  A1BOK 18 
A1BOK C1  C13 C  0 1 N N S N N N 11.724 14.444 20.126 4.503  1.041  -0.061 C1  A1BOK 19 
A1BOK C   C14 C  0 1 N N N N N N 11.318 14.906 18.735 5.858  0.824  0.563  C   A1BOK 20 
A1BOK O   O2  O  0 1 N N N N N N 10.803 16.016 18.548 5.955  0.211  1.605  O   A1BOK 21 
A1BOK N   N2  N  0 1 N N N N N N 11.542 14.039 17.760 6.962  1.311  -0.038 N   A1BOK 22 
A1BOK H7  H1  H  0 1 N N N N N N 8.466  14.305 23.685 0.029  0.516  -1.753 H7  A1BOK 23 
A1BOK H8  H2  H  0 1 N N N N N N 8.902  13.172 22.361 0.322  -1.238 -1.690 H8  A1BOK 24 
A1BOK H9  H3  H  0 1 N N N N N N 7.529  13.451 25.580 -1.958 1.443  -0.881 H9  A1BOK 25 
A1BOK H10 H4  H  0 1 N N N N N N 7.587  9.283  26.459 -4.841 -1.100 0.966  H10 A1BOK 26 
A1BOK H13 H5  H  0 1 N N N N N N 10.030 13.284 20.863 3.038  0.859  1.546  H13 A1BOK 27 
A1BOK H12 H6  H  0 1 N N N N N N 9.799  15.064 20.943 3.791  -0.691 1.063  H12 A1BOK 28 
A1BOK H11 H7  H  0 1 N N N N N N 9.161  8.921  24.596 -3.235 -2.966 0.905  H11 A1BOK 29 
A1BOK H6  H8  H  0 1 N N N N N N 13.267 14.035 22.472 2.773  -0.866 -2.124 H6  A1BOK 30 
A1BOK H5  H9  H  0 1 N N N N N N 12.649 15.596 23.110 2.447  0.886  -2.210 H5  A1BOK 31 
A1BOK H4  H10 H  0 1 N N N N N N 13.621 15.451 20.567 4.997  -0.547 -1.484 H4  A1BOK 32 
A1BOK H3  H11 H  0 1 N N N N N N 12.164 16.442 20.916 4.773  1.064  -2.238 H3  A1BOK 33 
A1BOK H   H12 H  0 1 N N N N N N 12.265 13.490 20.040 4.266  2.103  -0.115 H   A1BOK 34 
A1BOK H1  H13 H  0 1 N N N N N N 11.292 14.269 16.819 6.885  1.801  -0.871 H1  A1BOK 35 
A1BOK H2  H14 H  0 1 N N N N N N 11.961 13.154 17.964 7.834  1.171  0.364  H2  A1BOK 36 
# 
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 
A1BOK N   C   SING N N 1  
A1BOK O   C   DOUB N N 2  
A1BOK C   C1  SING N N 3  
A1BOK C1  C2  SING N N 4  
A1BOK C2  C3  SING N N 5  
A1BOK C3  N1  SING N N 6  
A1BOK N1  C4  SING N N 7  
A1BOK O1  C4  DOUB N N 8  
A1BOK C4  C5  SING N N 9  
A1BOK C5  C6  SING N N 10 
A1BOK C6  C7  DOUB Y N 11 
A1BOK C7  C8  SING Y N 12 
A1BOK C9  C8  SING N N 13 
A1BOK F   C9  SING N N 14 
A1BOK F1  C9  SING N N 15 
A1BOK F2  C9  SING N N 16 
A1BOK C8  C10 DOUB Y N 17 
A1BOK C10 C11 SING Y N 18 
A1BOK C11 C12 DOUB Y N 19 
A1BOK C6  C12 SING Y N 20 
A1BOK C12 CL  SING N N 21 
A1BOK C13 N1  SING N N 22 
A1BOK C1  C13 SING N N 23 
A1BOK C5  H7  SING N N 24 
A1BOK C5  H8  SING N N 25 
A1BOK C7  H9  SING N N 26 
A1BOK C10 H10 SING N N 27 
A1BOK C13 H13 SING N N 28 
A1BOK C13 H12 SING N N 29 
A1BOK C11 H11 SING N N 30 
A1BOK C3  H6  SING N N 31 
A1BOK C3  H5  SING N N 32 
A1BOK C2  H4  SING N N 33 
A1BOK C2  H3  SING N N 34 
A1BOK C1  H   SING N N 35 
A1BOK N   H1  SING N N 36 
A1BOK N   H2  SING N N 37 
# 
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 
A1BOK SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)Cc1cc(ccc1Cl)C(F)(F)F"                                                                                        
A1BOK InChI            InChI                1.06    "InChI=1S/C14H14ClF3N2O2/c15-11-2-1-10(14(16,17)18)5-9(11)6-12(21)20-4-3-8(7-20)13(19)22/h1-2,5,8H,3-4,6-7H2,(H2,19,22)/t8-/m0/s1" 
A1BOK InChIKey         InChI                1.06    HVQIWPCPNWMLEJ-QMMMGPOBSA-N                                                                                                        
A1BOK SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F"                                                                                    
A1BOK SMILES           CACTVS               3.385   "NC(=O)[CH]1CCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F"                                                                                     
A1BOK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(F)(F)F)CC(=O)N2CC[C@@H](C2)C(=O)N)Cl"                                                                                 
A1BOK SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(F)(F)F)CC(=O)N2CCC(C2)C(=O)N)Cl"                                                                                      
# 
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 
A1BOK "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[2-chloro-5-(trifluoromethyl)phenyl]acetyl}pyrrolidine-3-carboxamide"           
A1BOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-chloranyl-5-(trifluoromethyl)phenyl]ethanoyl]pyrrolidine-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 
A1BOK "Create component" 2025-01-10 RCSB 
A1BOK "Initial release"  2025-02-26 RCSB 
# 
