data_A1BPU
# 
_chem_comp.id                                    A1BPU 
_chem_comp.name                                  "(3S,4R)-1-[(2-methoxyphenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 F3 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        330.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPU 
_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        7HWU 
_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 
A1BPU N1  N1  N 0 1 N N N N N N 11.225 14.255 18.142 -2.304 -3.030 1.469  N1  A1BPU 1  
A1BPU C4  C1  C 0 1 Y N N N N N 7.012  10.607 26.403 4.834  -1.676 -1.230 C4  A1BPU 2  
A1BPU C5  C2  C 0 1 Y N N N N N 7.639  11.697 25.830 3.562  -1.664 -0.686 C5  A1BPU 3  
A1BPU C6  C3  C 0 1 Y N N N N N 8.535  11.535 24.777 3.153  -0.598 0.091  C6  A1BPU 4  
A1BPU C7  C4  C 0 1 N N N N N N 9.224  12.735 24.167 1.767  -0.586 0.684  C7  A1BPU 5  
A1BPU C8  C5  C 0 1 N N N N N N 8.849  12.960 22.713 0.840  0.183  -0.222 C8  A1BPU 6  
A1BPU C10 C6  C 0 1 N N R N N N 10.574 15.070 20.330 -2.530 -0.662 0.788  C10 A1BPU 7  
A1BPU C13 C7  C 0 1 N N N N N N 12.805 15.475 21.459 -4.021 1.017  -0.360 C13 A1BPU 8  
A1BPU F2  F1  F 0 1 N N N N N N 12.291 16.437 22.231 -3.860 1.900  0.713  F2  A1BPU 9  
A1BPU F   F2  F 0 1 N N N N N N 13.348 16.087 20.394 -5.130 0.197  -0.128 F   A1BPU 10 
A1BPU F1  F3  F 0 1 N N N N N N 13.812 14.939 22.150 -4.219 1.746  -1.538 F1  A1BPU 11 
A1BPU C12 C8  C 0 1 N N R N N N 11.781 14.449 21.068 -2.767 0.151  -0.501 C12 A1BPU 12 
A1BPU C11 C9  C 0 1 N N N N N N 10.742 15.280 18.840 -2.500 -2.137 0.479  C11 A1BPU 13 
A1BPU O2  O1  O 0 1 N N N N N N 10.430 16.355 18.323 -2.653 -2.520 -0.662 O2  A1BPU 14 
A1BPU C9  C10 C 0 1 N N N N N N 9.445  14.087 20.633 -1.154 -0.193 1.308  C9  A1BPU 15 
A1BPU C14 C11 C 0 1 N N N N N N 11.169 13.836 22.327 -1.514 1.041  -0.647 C14 A1BPU 16 
A1BPU N   N2  N 0 1 N N N N N N 9.773  13.593 21.966 -0.458 0.327  0.108  N   A1BPU 17 
A1BPU O1  O2  O 0 1 N N N N N N 7.779  12.603 22.253 1.263  0.673  -1.248 O1  A1BPU 18 
A1BPU C1  C12 C 0 1 Y N N N N N 8.793  10.239 24.319 4.018  0.461  0.326  C1  A1BPU 19 
A1BPU O   O3  O 0 1 N N N N N N 9.691  10.155 23.289 3.615  1.513  1.086  O   A1BPU 20 
A1BPU C   C13 C 0 1 N N N N N N 10.365 8.910  23.075 4.557  2.570  1.281  C   A1BPU 21 
A1BPU C3  C14 C 0 1 Y N N N N N 7.264  9.345  25.938 5.700  -0.625 -0.993 C3  A1BPU 22 
A1BPU C2  C15 C 0 1 Y N N N N N 8.158  9.147  24.895 5.293  0.446  -0.221 C2  A1BPU 23 
A1BPU H14 H1  H 0 1 N N N N N N 11.349 14.338 17.153 -2.182 -2.723 2.381  H14 A1BPU 24 
A1BPU H13 H2  H 0 1 N N N N N N 11.464 13.402 18.606 -2.289 -3.979 1.270  H13 A1BPU 25 
A1BPU H7  H3  H 0 1 N N N N N N 6.321  10.752 27.220 5.152  -2.510 -1.838 H7  A1BPU 26 
A1BPU H8  H4  H 0 1 N N N N N N 7.431  12.688 26.204 2.889  -2.488 -0.869 H8  A1BPU 27 
A1BPU H9  H5  H 0 1 N N N N N N 8.945  13.630 24.743 1.407  -1.609 0.788  H9  A1BPU 28 
A1BPU H10 H6  H 0 1 N N N N N N 10.312 12.583 24.229 1.796  -0.109 1.664  H10 A1BPU 29 
A1BPU H   H7  H 0 1 N N N N N N 10.337 16.035 20.801 -3.306 -0.445 1.521  H   A1BPU 30 
A1BPU H1  H8  H 0 1 N N N N N N 12.238 13.664 20.447 -2.862 -0.515 -1.358 H1  A1BPU 31 
A1BPU H12 H9  H 0 1 N N N N N N 9.432  13.266 19.901 -1.277 0.598  2.048  H12 A1BPU 32 
A1BPU H11 H10 H 0 1 N N N N N N 8.470  14.596 20.631 -0.603 -1.031 1.736  H11 A1BPU 33 
A1BPU H16 H11 H 0 1 N N N N N N 11.674 12.894 22.587 -1.234 1.134  -1.696 H16 A1BPU 34 
A1BPU H15 H12 H 0 1 N N N N N N 11.237 14.535 23.174 -1.694 2.025  -0.214 H15 A1BPU 35 
A1BPU H3  H13 H 0 1 N N N N N N 11.047 9.005  22.217 5.447  2.178  1.772  H3  A1BPU 36 
A1BPU H2  H14 H 0 1 N N N N N N 10.941 8.646  23.974 4.832  2.994  0.315  H2  A1BPU 37 
A1BPU H4  H15 H 0 1 N N N N N N 9.625  8.123  22.869 4.110  3.345  1.903  H4  A1BPU 38 
A1BPU H6  H16 H 0 1 N N N N N N 6.764  8.498  26.385 6.692  -0.637 -1.418 H6  A1BPU 39 
A1BPU H5  H17 H 0 1 N N N N N N 8.359  8.149  24.534 5.968  1.269  -0.040 H5  A1BPU 40 
# 
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 
A1BPU C   O   SING N N 1  
A1BPU O   C1  SING N N 2  
A1BPU C1  C2  DOUB Y N 3  
A1BPU C2  C3  SING Y N 4  
A1BPU C3  C4  DOUB Y N 5  
A1BPU C4  C5  SING Y N 6  
A1BPU C5  C6  DOUB Y N 7  
A1BPU C1  C6  SING Y N 8  
A1BPU C6  C7  SING N N 9  
A1BPU C7  C8  SING N N 10 
A1BPU O1  C8  DOUB N N 11 
A1BPU C8  N   SING N N 12 
A1BPU N   C9  SING N N 13 
A1BPU C9  C10 SING N N 14 
A1BPU C11 C10 SING N N 15 
A1BPU N1  C11 SING N N 16 
A1BPU O2  C11 DOUB N N 17 
A1BPU C10 C12 SING N N 18 
A1BPU C12 C13 SING N N 19 
A1BPU F   C13 SING N N 20 
A1BPU F1  C13 SING N N 21 
A1BPU C13 F2  SING N N 22 
A1BPU C14 C12 SING N N 23 
A1BPU N   C14 SING N N 24 
A1BPU N1  H14 SING N N 25 
A1BPU N1  H13 SING N N 26 
A1BPU C4  H7  SING N N 27 
A1BPU C5  H8  SING N N 28 
A1BPU C7  H9  SING N N 29 
A1BPU C7  H10 SING N N 30 
A1BPU C10 H   SING N N 31 
A1BPU C12 H1  SING N N 32 
A1BPU C9  H12 SING N N 33 
A1BPU C9  H11 SING N N 34 
A1BPU C14 H16 SING N N 35 
A1BPU C14 H15 SING N N 36 
A1BPU C   H3  SING N N 37 
A1BPU C   H2  SING N N 38 
A1BPU C   H4  SING N N 39 
A1BPU C3  H6  SING N N 40 
A1BPU C2  H5  SING N N 41 
# 
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 
A1BPU SMILES           ACDLabs              14.52   "FC(F)(F)C1CN(CC1C(N)=O)C(=O)Cc1ccccc1OC"                                                                                                  
A1BPU InChI            InChI                1.06    "InChI=1S/C15H17F3N2O3/c1-23-12-5-3-2-4-9(12)6-13(21)20-7-10(14(19)22)11(8-20)15(16,17)18/h2-5,10-11H,6-8H2,1H3,(H2,19,22)/t10-,11+/m1/s1" 
A1BPU InChIKey         InChI                1.06    WDWZKNJCYBSIRL-MNOVXSKESA-N                                                                                                                
A1BPU SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2C[C@@H]([C@H](C2)C(F)(F)F)C(N)=O"                                                                                       
A1BPU SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2C[CH]([CH](C2)C(F)(F)F)C(N)=O"                                                                                          
A1BPU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2C[C@@H]([C@H](C2)C(F)(F)F)C(=O)N"                                                                                       
A1BPU SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CC(C(C2)C(F)(F)F)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 
A1BPU "SYSTEMATIC NAME" ACDLabs              14.52   "(3S,4R)-1-[(2-methoxyphenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide"           
A1BPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R},4~{R})-1-[2-(2-methoxyphenyl)ethanoyl]-4-(trifluoromethyl)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 
A1BPU "Create component" 2025-01-13 RCSB 
A1BPU "Initial release"  2025-02-26 RCSB 
# 
