data_A1BOW
# 
_chem_comp.id                                    A1BOW 
_chem_comp.name                                  "(3S)-5,5-difluoro-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 F2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        312.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOW 
_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        7HW0 
_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 
A1BOW N1  N1  N 0 1 N N N N N N 11.391 14.136 18.055 -3.730 2.966  0.674  N1  A1BOW 1  
A1BOW C4  C1  C 0 1 Y N N N N N 6.954  10.516 26.227 4.886  0.661  -1.578 C4  A1BOW 2  
A1BOW C5  C2  C 0 1 Y N N N N N 7.643  11.612 25.743 3.617  0.141  -1.756 C5  A1BOW 3  
A1BOW C6  C3  C 0 1 Y N N N N N 8.629  11.468 24.768 2.864  -0.236 -0.661 C6  A1BOW 4  
A1BOW C7  C4  C 0 1 N N N N N N 9.453  12.652 24.316 1.481  -0.803 -0.855 C7  A1BOW 5  
A1BOW C8  C5  C 0 1 N N N N N N 9.119  13.138 22.916 0.463  0.300  -0.724 C8  A1BOW 6  
A1BOW C10 C6  C 0 1 N N S N N N 11.140 14.572 20.416 -2.893 0.666  0.308  C10 A1BOW 7  
A1BOW C13 C7  C 0 1 N N N N N N 12.157 15.031 22.694 -2.348 -1.740 -0.091 C13 A1BOW 8  
A1BOW F1  F1  F 0 1 N N N N N N 12.722 13.787 22.852 -1.746 -1.798 1.170  F1  A1BOW 9  
A1BOW F   F2  F 0 1 N N N N N N 12.998 15.873 23.388 -2.880 -2.994 -0.412 F   A1BOW 10 
A1BOW C12 C8  C 0 1 N N N N N N 12.151 15.408 21.230 -3.469 -0.699 -0.076 C12 A1BOW 11 
A1BOW C11 C9  C 0 1 N N N N N N 11.050 15.030 18.967 -4.003 1.685  0.356  C11 A1BOW 12 
A1BOW O2  O1  O 0 1 N N N N N N 10.645 16.162 18.678 -5.143 1.352  0.107  O2  A1BOW 13 
A1BOW C9  C10 C 0 1 N N N N N N 9.758  14.634 21.077 -1.854 1.090  -0.735 C9  A1BOW 14 
A1BOW C14 C11 C 0 1 N N N N N N 10.715 15.021 23.311 -1.303 -1.344 -1.139 C14 A1BOW 15 
A1BOW N   N2  N 0 1 N N N N N N 9.835  14.197 22.477 -0.850 0.025  -0.860 N   A1BOW 16 
A1BOW O1  O2  O 0 1 N N N N N N 8.243  12.622 22.238 0.824  1.434  -0.494 O1  A1BOW 17 
A1BOW C1  C12 C 0 1 Y N N N N N 8.921  10.182 24.308 3.382  -0.093 0.619  C1  A1BOW 18 
A1BOW O   O3  O 0 1 N N N N N N 9.949  10.113 23.404 2.641  -0.458 1.698  O   A1BOW 19 
A1BOW C   C13 C 0 1 N N N N N N 10.400 8.824  22.991 3.236  -0.276 2.984  C   A1BOW 20 
A1BOW C3  C14 C 0 1 Y N N N N N 7.245  9.262  25.763 5.406  0.799  -0.305 C3  A1BOW 21 
A1BOW C2  C15 C 0 1 Y N N N N N 8.232  9.081  24.804 4.655  0.429  0.794  C2  A1BOW 22 
A1BOW H13 H1  H 0 1 N N N N N N 11.327 14.363 17.083 -2.818 3.232  0.873  H13 A1BOW 23 
A1BOW H12 H2  H 0 1 N N N N N N 11.713 13.232 18.337 -4.443 3.622  0.701  H12 A1BOW 24 
A1BOW H6  H3  H 0 1 N N N N N N 6.184  10.650 26.973 5.473  0.956  -2.435 H6  A1BOW 25 
A1BOW H7  H4  H 0 1 N N N N N N 7.414  12.595 26.126 3.214  0.030  -2.751 H7  A1BOW 26 
A1BOW H8  H5  H 0 1 N N N N N N 9.283  13.480 25.020 1.408  -1.249 -1.847 H8  A1BOW 27 
A1BOW H9  H6  H 0 1 N N N N N N 10.514 12.364 24.338 1.291  -1.565 -0.099 H9  A1BOW 28 
A1BOW H   H7  H 0 1 N N N N N N 11.478 13.525 20.426 -2.419 0.599  1.287  H   A1BOW 29 
A1BOW H15 H8  H 0 1 N N N N N N 13.158 15.245 20.818 -4.226 -0.991 0.651  H15 A1BOW 30 
A1BOW H14 H9  H 0 1 N N N N N N 11.885 16.472 21.139 -3.921 -0.637 -1.066 H14 A1BOW 31 
A1BOW H11 H10 H 0 1 N N N N N N 9.066  13.976 20.530 -2.344 1.246  -1.696 H11 A1BOW 32 
A1BOW H10 H11 H 0 1 N N N N N N 9.386  15.669 21.041 -1.372 2.014  -0.416 H10 A1BOW 33 
A1BOW H16 H12 H 0 1 N N N N N N 10.754 14.603 24.328 -0.455 -2.028 -1.086 H16 A1BOW 34 
A1BOW H17 H13 H 0 1 N N N N N N 10.326 16.049 23.351 -1.747 -1.390 -2.133 H17 A1BOW 35 
A1BOW H2  H14 H 0 1 N N N N N N 11.223 8.937  22.270 2.540  -0.606 3.756  H2  A1BOW 36 
A1BOW H1  H15 H 0 1 N N N N N N 10.755 8.262  23.867 4.152  -0.863 3.047  H1  A1BOW 37 
A1BOW H3  H16 H 0 1 N N N N N N 9.570  8.279  22.518 3.468  0.778  3.132  H3  A1BOW 38 
A1BOW H5  H17 H 0 1 N N N N N N 6.704  8.409  26.145 6.398  1.206  -0.168 H5  A1BOW 39 
A1BOW H4  H18 H 0 1 N N N N N N 8.464  8.089  24.445 5.060  0.542  1.789  H4  A1BOW 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 
A1BOW C   O   SING N N 1  
A1BOW O   C1  SING N N 2  
A1BOW C1  C2  DOUB Y N 3  
A1BOW C2  C3  SING Y N 4  
A1BOW C3  C4  DOUB Y N 5  
A1BOW C4  C5  SING Y N 6  
A1BOW C5  C6  DOUB Y N 7  
A1BOW C1  C6  SING Y N 8  
A1BOW C6  C7  SING N N 9  
A1BOW C7  C8  SING N N 10 
A1BOW O1  C8  DOUB N N 11 
A1BOW C8  N   SING N N 12 
A1BOW N   C9  SING N N 13 
A1BOW C9  C10 SING N N 14 
A1BOW C11 C10 SING N N 15 
A1BOW N1  C11 SING N N 16 
A1BOW O2  C11 DOUB N N 17 
A1BOW C10 C12 SING N N 18 
A1BOW C12 C13 SING N N 19 
A1BOW F   C13 SING N N 20 
A1BOW C13 F1  SING N N 21 
A1BOW C14 C13 SING N N 22 
A1BOW N   C14 SING N N 23 
A1BOW N1  H13 SING N N 24 
A1BOW N1  H12 SING N N 25 
A1BOW C4  H6  SING N N 26 
A1BOW C5  H7  SING N N 27 
A1BOW C7  H8  SING N N 28 
A1BOW C7  H9  SING N N 29 
A1BOW C10 H   SING N N 30 
A1BOW C12 H15 SING N N 31 
A1BOW C12 H14 SING N N 32 
A1BOW C9  H11 SING N N 33 
A1BOW C9  H10 SING N N 34 
A1BOW C14 H16 SING N N 35 
A1BOW C14 H17 SING N N 36 
A1BOW C   H2  SING N N 37 
A1BOW C   H1  SING N N 38 
A1BOW C   H3  SING N N 39 
A1BOW C3  H5  SING N N 40 
A1BOW C2  H4  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 
A1BOW SMILES           ACDLabs              14.52   "FC1(F)CC(CN(C1)C(=O)Cc1ccccc1OC)C(N)=O"                                                                                         
A1BOW InChI            InChI                1.06    "InChI=1S/C15H18F2N2O3/c1-22-12-5-3-2-4-10(12)6-13(20)19-8-11(14(18)21)7-15(16,17)9-19/h2-5,11H,6-9H2,1H3,(H2,18,21)/t11-/m0/s1" 
A1BOW InChIKey         InChI                1.06    DUWCUXLXYUMFLN-NSHDSACASA-N                                                                                                      
A1BOW SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2C[C@H](CC(F)(F)C2)C(N)=O"                                                                                     
A1BOW SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2C[CH](CC(F)(F)C2)C(N)=O"                                                                                      
A1BOW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2C[C@H](CC(C2)(F)F)C(=O)N"                                                                                     
A1BOW SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CC(CC(C2)(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 
A1BOW "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-5,5-difluoro-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide"              
A1BOW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-5,5-bis(fluoranyl)-1-[2-(2-methoxyphenyl)ethanoyl]piperidine-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 
A1BOW "Create component" 2025-01-10 RCSB 
A1BOW "Initial release"  2025-02-26 RCSB 
# 
