data_A1BOQ
# 
_chem_comp.id                                    A1BOQ 
_chem_comp.name                                  "(3S)-1-[(3-cyano-2-methoxyphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        301.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOQ 
_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        7HVQ 
_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 
A1BOQ N1  N1  N 0 1 N N N N N N 10.184 14.376 22.425 1.567  0.975  -0.030 N1  A1BOQ 1  
A1BOQ C4  C1  C 0 1 Y N N N N N 7.924  9.063  25.134 -4.674 0.453  -1.001 C4  A1BOQ 2  
A1BOQ C5  C2  C 0 1 Y N N N N N 8.979  9.039  24.238 -4.048 1.608  -1.418 C5  A1BOQ 3  
A1BOQ C6  C3  C 0 1 Y N N N N N 9.647  10.205 23.916 -2.794 1.938  -0.930 C6  A1BOQ 4  
A1BOQ C7  C4  C 0 1 Y N N N N N 9.286  11.420 24.498 -2.159 1.114  -0.022 C7  A1BOQ 5  
A1BOQ C8  C5  C 0 1 N N N N N N 10.041 12.682 24.160 -0.795 1.483  0.503  C8  A1BOQ 6  
A1BOQ C10 C6  C 0 1 N N N N N N 11.229 15.124 23.141 1.972  1.845  1.083  C10 A1BOQ 7  
A1BOQ C13 C7  C 0 1 N N S N N N 11.185 14.667 20.247 3.527  -0.468 0.135  C13 A1BOQ 8  
A1BOQ C15 C8  C 0 1 N N N N N N 9.927  14.887 21.078 2.609  0.304  -0.818 C15 A1BOQ 9  
A1BOQ O2  O1  O 0 1 N N N N N N 10.564 16.259 18.557 5.818  -0.741 -0.363 O2  A1BOQ 10 
A1BOQ C14 C9  C 0 1 N N N N N N 10.956 15.113 18.814 4.679  -1.054 -0.640 C14 A1BOQ 11 
A1BOQ N2  N2  N 0 1 N N N N N N 11.219 14.211 17.886 4.444  -1.925 -1.641 N2  A1BOQ 12 
A1BOQ C12 C10 C 0 1 N N N N N N 12.357 15.426 20.897 4.064  0.486  1.205  C12 A1BOQ 13 
A1BOQ C11 C11 C 0 1 N N N N N N 12.543 15.073 22.379 2.897  1.056  2.014  C11 A1BOQ 14 
A1BOQ C9  C12 C 0 1 N N N N N N 9.543  13.272 22.856 0.263  0.792  -0.318 C9  A1BOQ 15 
A1BOQ O1  O2  O 0 1 N N N N N N 8.610  12.777 22.241 -0.059 0.072  -1.239 O1  A1BOQ 16 
A1BOQ C1  C13 C 0 1 Y N N N N N 8.207  11.435 25.381 -2.774 -0.051 0.409  C1  A1BOQ 17 
A1BOQ O   O3  O 0 1 N N N N N N 7.820  12.637 25.949 -2.154 -0.859 1.306  O   A1BOQ 18 
A1BOQ C   C14 C 0 1 N N N N N N 6.772  13.364 25.298 -1.320 -1.893 0.780  C   A1BOQ 19 
A1BOQ C2  C15 C 0 1 Y N N N N N 7.508  10.268 25.702 -4.045 -0.386 -0.078 C2  A1BOQ 20 
A1BOQ C3  C16 C 0 1 N N N N N N 6.310  10.297 26.494 -4.691 -1.587 0.359  C3  A1BOQ 21 
A1BOQ N   N3  N 0 1 N N N N N N 5.358  10.369 27.120 -5.203 -2.540 0.707  N   A1BOQ 22 
A1BOQ H4  H1  H 0 1 N N N N N N 7.420  8.144  25.395 -5.651 0.200  -1.385 H4  A1BOQ 23 
A1BOQ H5  H2  H 0 1 N N N N N N 9.281  8.105  23.789 -4.536 2.258  -2.128 H5  A1BOQ 24 
A1BOQ H6  H3  H 0 1 N N N N N N 10.459 10.175 23.205 -2.310 2.845  -1.262 H6  A1BOQ 25 
A1BOQ H7  H4  H 0 1 N N N N N N 9.897  13.416 24.967 -0.660 2.562  0.436  H7  A1BOQ 26 
A1BOQ H8  H5  H 0 1 N N N N N N 11.111 12.448 24.065 -0.709 1.169  1.544  H8  A1BOQ 27 
A1BOQ H10 H6  H 0 1 N N N N N N 10.914 16.172 23.248 2.502  2.714  0.693  H10 A1BOQ 28 
A1BOQ H9  H7  H 0 1 N N N N N N 11.372 14.681 24.138 1.089  2.170  1.633  H9  A1BOQ 29 
A1BOQ H   H8  H 0 1 N N N N N N 11.423 13.593 20.248 2.964  -1.270 0.612  H   A1BOQ 30 
A1BOQ H17 H9  H 0 1 N N N N N N 9.692  15.961 21.124 2.147  -0.388 -1.521 H17 A1BOQ 31 
A1BOQ H18 H10 H 0 1 N N N N N N 9.082  14.346 20.628 3.191  1.048  -1.363 H18 A1BOQ 32 
A1BOQ H16 H11 H 0 1 N N N N N N 11.104 14.440 16.919 3.533  -2.176 -1.862 H16 A1BOQ 33 
A1BOQ H15 H12 H 0 1 N N N N N N 11.533 13.299 18.150 5.185  -2.302 -2.140 H15 A1BOQ 34 
A1BOQ H13 H13 H 0 1 N N N N N N 12.166 16.506 20.814 4.737  -0.056 1.870  H13 A1BOQ 35 
A1BOQ H14 H14 H 0 1 N N N N N N 13.282 15.175 20.357 4.606  1.301  0.726  H14 A1BOQ 36 
A1BOQ H11 H15 H 0 1 N N N N N N 13.244 15.790 22.830 3.281  1.717  2.791  H11 A1BOQ 37 
A1BOQ H12 H16 H 0 1 N N N N N N 12.959 14.057 22.454 2.340  0.239  2.474  H12 A1BOQ 38 
A1BOQ H3  H17 H 0 1 N N N N N N 6.569  14.292 25.853 -0.886 -2.463 1.601  H3  A1BOQ 39 
A1BOQ H2  H18 H 0 1 N N N N N N 7.080  13.611 24.271 -1.916 -2.556 0.153  H2  A1BOQ 40 
A1BOQ H1  H19 H 0 1 N N N N N N 5.862  12.747 25.269 -0.522 -1.450 0.184  H1  A1BOQ 41 
# 
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 
A1BOQ C   O   SING N N 1  
A1BOQ O   C1  SING N N 2  
A1BOQ C1  C2  DOUB Y N 3  
A1BOQ C3  C2  SING N N 4  
A1BOQ N   C3  TRIP N N 5  
A1BOQ C2  C4  SING Y N 6  
A1BOQ C4  C5  DOUB Y N 7  
A1BOQ C5  C6  SING Y N 8  
A1BOQ C6  C7  DOUB Y N 9  
A1BOQ C1  C7  SING Y N 10 
A1BOQ C7  C8  SING N N 11 
A1BOQ C8  C9  SING N N 12 
A1BOQ O1  C9  DOUB N N 13 
A1BOQ C9  N1  SING N N 14 
A1BOQ N1  C10 SING N N 15 
A1BOQ C10 C11 SING N N 16 
A1BOQ C11 C12 SING N N 17 
A1BOQ C12 C13 SING N N 18 
A1BOQ C13 C14 SING N N 19 
A1BOQ N2  C14 SING N N 20 
A1BOQ C14 O2  DOUB N N 21 
A1BOQ C15 C13 SING N N 22 
A1BOQ N1  C15 SING N N 23 
A1BOQ C4  H4  SING N N 24 
A1BOQ C5  H5  SING N N 25 
A1BOQ C6  H6  SING N N 26 
A1BOQ C8  H7  SING N N 27 
A1BOQ C8  H8  SING N N 28 
A1BOQ C10 H10 SING N N 29 
A1BOQ C10 H9  SING N N 30 
A1BOQ C13 H   SING N N 31 
A1BOQ C15 H17 SING N N 32 
A1BOQ C15 H18 SING N N 33 
A1BOQ N2  H16 SING N N 34 
A1BOQ N2  H15 SING N N 35 
A1BOQ C12 H13 SING N N 36 
A1BOQ C12 H14 SING N N 37 
A1BOQ C11 H11 SING N N 38 
A1BOQ C11 H12 SING N N 39 
A1BOQ C   H3  SING N N 40 
A1BOQ C   H2  SING N N 41 
A1BOQ C   H1  SING N N 42 
# 
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 
A1BOQ SMILES           ACDLabs              14.52   "O=C(Cc1cccc(C#N)c1OC)N1CCCC(C1)C(N)=O"                                                                                               
A1BOQ InChI            InChI                1.06    "InChI=1S/C16H19N3O3/c1-22-15-11(4-2-5-12(15)9-17)8-14(20)19-7-3-6-13(10-19)16(18)21/h2,4-5,13H,3,6-8,10H2,1H3,(H2,18,21)/t13-/m0/s1" 
A1BOQ InChIKey         InChI                1.06    VDGDDJZRHZPZCA-ZDUSSCGKSA-N                                                                                                           
A1BOQ SMILES_CANONICAL CACTVS               3.385   "COc1c(CC(=O)N2CCC[C@@H](C2)C(N)=O)cccc1C#N"                                                                                          
A1BOQ SMILES           CACTVS               3.385   "COc1c(CC(=O)N2CCC[CH](C2)C(N)=O)cccc1C#N"                                                                                            
A1BOQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccc1C#N)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                          
A1BOQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccc1C#N)CC(=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 
A1BOQ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-cyano-2-methoxyphenyl)acetyl]piperidine-3-carboxamide"         
A1BOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-cyano-2-methoxy-phenyl)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 
A1BOQ "Create component" 2025-01-10 RCSB 
A1BOQ "Initial release"  2025-02-26 RCSB 
# 
