data_A1BOZ
# 
_chem_comp.id                                    A1BOZ 
_chem_comp.name                                  "(3S)-1-[(3-methylphenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 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                        260.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOZ 
_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        7HX0 
_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 
A1BOZ N1  N1  N 0 1 N N N N N N 10.530 14.642 17.458 4.223  2.418  -0.315 N1  A1BOZ 1  
A1BOZ C4  C1  C 0 1 Y N N N N N 7.331  11.802 24.858 -2.991 -0.324 -1.537 C4  A1BOZ 2  
A1BOZ C5  C2  C 0 1 Y N N N N N 8.368  12.151 24.003 -2.606 -0.558 -0.230 C5  A1BOZ 3  
A1BOZ C6  C3  C 0 1 N N N N N N 8.774  13.587 23.813 -1.283 -1.220 0.059  C6  A1BOZ 4  
A1BOZ C7  C4  C 0 1 N N N N N N 8.445  14.046 22.404 -0.214 -0.166 0.198  C7  A1BOZ 5  
A1BOZ C8  C5  C 0 1 N N N N N N 10.261 15.745 22.678 1.417  -1.944 0.611  C8  A1BOZ 6  
A1BOZ C10 C6  C 0 1 N N N N N N 11.471 15.906 20.505 3.726  -1.291 -0.084 C10 A1BOZ 7  
A1BOZ C13 C7  C 0 1 N N N N N N 9.017  15.501 20.549 2.111  0.488  0.597  C13 A1BOZ 8  
A1BOZ O1  O1  O 0 1 N N N N N N 9.781  16.685 18.029 5.487  0.671  0.209  O1  A1BOZ 9  
A1BOZ C12 C8  C 0 1 N N N N N N 10.189 15.565 18.350 4.403  1.094  -0.133 C12 A1BOZ 10 
A1BOZ C11 C9  C 0 1 N N S N N N 10.312 15.165 19.808 3.258  0.140  -0.356 C11 A1BOZ 11 
A1BOZ C9  C10 C 0 1 N N N N N N 11.579 15.503 21.977 2.573  -2.264 -0.342 C9  A1BOZ 12 
A1BOZ N   N2  N 0 1 N N N N N N 9.155  15.097 21.950 1.057  -0.527 0.459  N   A1BOZ 13 
A1BOZ O   O2  O 0 1 N N N N N N 7.606  13.480 21.720 -0.499 1.006  0.075  O   A1BOZ 14 
A1BOZ C3  C11 C 0 1 Y N N N N N 6.938  10.478 24.971 -4.202 0.288  -1.802 C3  A1BOZ 15 
A1BOZ C2  C12 C 0 1 Y N N N N N 7.616  9.493  24.259 -5.028 0.666  -0.760 C2  A1BOZ 16 
A1BOZ C14 C13 C 0 1 Y N N N N N 9.024  11.150 23.292 -3.434 -0.184 0.812  C14 A1BOZ 17 
A1BOZ C1  C14 C 0 1 Y N N N N N 8.675  9.818  23.421 -4.642 0.433  0.547  C1  A1BOZ 18 
A1BOZ C   C15 C 0 1 N N N N N N 9.467  8.745  22.713 -5.542 0.846  1.683  C   A1BOZ 19 
A1BOZ H16 H1  H 0 1 N N N N N N 10.461 14.842 16.481 4.960  3.032  -0.171 H16 A1BOZ 20 
A1BOZ H15 H2  H 0 1 N N N N N N 10.856 13.747 17.764 3.357  2.756  -0.592 H15 A1BOZ 21 
A1BOZ H6  H3  H 0 1 N N N N N N 6.830  12.564 25.436 -2.344 -0.616 -2.351 H6  A1BOZ 22 
A1BOZ H7  H4  H 0 1 N N N N N N 8.232  14.216 24.535 -1.356 -1.788 0.986  H7  A1BOZ 23 
A1BOZ H8  H5  H 0 1 N N N N N N 9.857  13.683 23.982 -1.027 -1.892 -0.760 H8  A1BOZ 24 
A1BOZ H10 H6  H 0 1 N N N N N N 10.073 16.828 22.730 0.558  -2.568 0.366  H10 A1BOZ 25 
A1BOZ H9  H7  H 0 1 N N N N N N 10.313 15.333 23.696 1.727  -2.136 1.639  H9  A1BOZ 26 
A1BOZ H13 H8  H 0 1 N N N N N N 11.294 16.990 20.442 4.559  -1.533 -0.745 H13 A1BOZ 27 
A1BOZ H14 H9  H 0 1 N N N N N N 12.414 15.658 19.995 4.048  -1.377 0.953  H14 A1BOZ 28 
A1BOZ H17 H10 H 0 1 N N N N N N 8.830  16.584 20.493 2.478  0.496  1.623  H17 A1BOZ 29 
A1BOZ H18 H11 H 0 1 N N N N N N 8.177  14.959 20.089 1.710  1.469  0.344  H18 A1BOZ 30 
A1BOZ H   H12 H 0 1 N N N N N N 10.492 14.082 19.872 2.912  0.221  -1.387 H   A1BOZ 31 
A1BOZ H11 H13 H 0 1 N N N N N N 12.365 16.101 22.462 2.913  -3.285 -0.171 H11 A1BOZ 32 
A1BOZ H12 H14 H 0 1 N N N N N N 11.837 14.436 22.044 2.233  -2.161 -1.373 H12 A1BOZ 33 
A1BOZ H5  H15 H 0 1 N N N N N N 6.109  10.211 25.609 -4.503 0.471  -2.823 H5  A1BOZ 34 
A1BOZ H4  H16 H 0 1 N N N N N N 7.314  8.461  24.360 -5.973 1.145  -0.966 H4  A1BOZ 35 
A1BOZ H19 H17 H 0 1 N N N N N N 9.827  11.421 22.622 -3.133 -0.366 1.833  H19 A1BOZ 36 
A1BOZ H2  H18 H 0 1 N N N N N N 9.022  8.551  21.726 -6.218 0.027  1.928  H2  A1BOZ 37 
A1BOZ H3  H19 H 0 1 N N N N N N 10.507 9.080  22.586 -4.937 1.091  2.556  H3  A1BOZ 38 
A1BOZ H1  H20 H 0 1 N N N N N N 9.450  7.822  23.311 -6.123 1.720  1.387  H1  A1BOZ 39 
# 
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 
A1BOZ C   C1  SING N N 1  
A1BOZ C1  C2  DOUB Y N 2  
A1BOZ C2  C3  SING Y N 3  
A1BOZ C3  C4  DOUB Y N 4  
A1BOZ C4  C5  SING Y N 5  
A1BOZ C5  C6  SING N N 6  
A1BOZ C6  C7  SING N N 7  
A1BOZ O   C7  DOUB N N 8  
A1BOZ C7  N   SING N N 9  
A1BOZ N   C8  SING N N 10 
A1BOZ C8  C9  SING N N 11 
A1BOZ C9  C10 SING N N 12 
A1BOZ C10 C11 SING N N 13 
A1BOZ C11 C12 SING N N 14 
A1BOZ N1  C12 SING N N 15 
A1BOZ C12 O1  DOUB N N 16 
A1BOZ C13 C11 SING N N 17 
A1BOZ N   C13 SING N N 18 
A1BOZ C14 C5  DOUB Y N 19 
A1BOZ C1  C14 SING Y N 20 
A1BOZ N1  H16 SING N N 21 
A1BOZ N1  H15 SING N N 22 
A1BOZ C4  H6  SING N N 23 
A1BOZ C6  H7  SING N N 24 
A1BOZ C6  H8  SING N N 25 
A1BOZ C8  H10 SING N N 26 
A1BOZ C8  H9  SING N N 27 
A1BOZ C10 H13 SING N N 28 
A1BOZ C10 H14 SING N N 29 
A1BOZ C13 H17 SING N N 30 
A1BOZ C13 H18 SING N N 31 
A1BOZ C11 H   SING N N 32 
A1BOZ C9  H11 SING N N 33 
A1BOZ C9  H12 SING N N 34 
A1BOZ C3  H5  SING N N 35 
A1BOZ C2  H4  SING N N 36 
A1BOZ C14 H19 SING N N 37 
A1BOZ C   H2  SING N N 38 
A1BOZ C   H3  SING N N 39 
A1BOZ C   H1  SING N N 40 
# 
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 
A1BOZ SMILES           ACDLabs              14.52   "O=C(Cc1cccc(C)c1)N1CCCC(C1)C(N)=O"                                                                                              
A1BOZ InChI            InChI                1.06    "InChI=1S/C15H20N2O2/c1-11-4-2-5-12(8-11)9-14(18)17-7-3-6-13(10-17)15(16)19/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H2,16,19)/t13-/m0/s1" 
A1BOZ InChIKey         InChI                1.06    MJMYLTAWMFARRM-ZDUSSCGKSA-N                                                                                                      
A1BOZ SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(CC(=O)N2CCC[C@@H](C2)C(N)=O)c1"                                                                                         
A1BOZ SMILES           CACTVS               3.385   "Cc1cccc(CC(=O)N2CCC[CH](C2)C(N)=O)c1"                                                                                           
A1BOZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                         
A1BOZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)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 
A1BOZ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-methylphenyl)acetyl]piperidine-3-carboxamide"        
A1BOZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(3-methylphenyl)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 
A1BOZ "Create component" 2025-01-10 RCSB 
A1BOZ "Initial release"  2025-02-26 RCSB 
# 
