data_A1B4F
# 
_chem_comp.id                                    A1B4F 
_chem_comp.name                                  "(3S)-1-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        246.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4F 
_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        7I68 
_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 
A1B4F N1  N1  N 0 1 N N N N N N 12.036 14.384 17.492 4.202  -1.702 1.055  N1  A1B4F 1  
A1B4F C4  C1  C 0 1 Y N N N N N 9.064  12.324 24.266 -2.658 1.254  0.162  C4  A1B4F 2  
A1B4F C5  C2  C 0 1 Y N N N N N 9.993  12.680 23.300 -1.927 0.389  -0.630 C5  A1B4F 3  
A1B4F C6  C3  C 0 1 N N N N N N 10.323 14.145 23.109 -0.810 0.920  -1.492 C6  A1B4F 4  
A1B4F C7  C4  C 0 1 N N N N N N 11.026 14.736 20.853 1.265  -0.305 -0.810 C7  A1B4F 5  
A1B4F C8  C5  C 0 1 N N S N N N 12.206 14.668 19.878 2.248  -0.355 0.361  C8  A1B4F 6  
A1B4F C10 C6  C 0 1 N N N N N N 13.384 15.481 20.422 2.991  0.984  0.434  C10 A1B4F 7  
A1B4F C13 C7  C 0 1 Y N N N N N 10.639 11.667 22.591 -2.219 -0.962 -0.631 C13 A1B4F 8  
A1B4F O1  O1  O 0 1 N N N N N N 12.902 14.559 23.956 0.021  2.936  -0.069 O1  A1B4F 9  
A1B4F C12 C8  C 0 1 N N N N N N 12.682 14.641 22.755 0.763  1.978  -0.023 C12 A1B4F 10 
A1B4F C11 C9  C 0 1 N N N N N N 13.802 15.012 21.819 1.992  2.072  0.836  C11 A1B4F 11 
A1B4F C9  C10 C 0 1 N N N N N N 11.757 15.171 18.517 3.237  -1.471 0.143  C9  A1B4F 12 
A1B4F O   O2  O 0 1 N N N N N N 11.119 16.222 18.401 3.163  -2.161 -0.851 O   A1B4F 13 
A1B4F N   N2  N 0 1 N N N N N N 11.447 14.460 22.232 0.444  0.897  -0.736 N   A1B4F 14 
A1B4F C3  C11 C 0 1 Y N N N N N 8.808  10.994 24.539 -3.679 0.767  0.957  C3  A1B4F 15 
A1B4F C2  C12 C 0 1 Y N N N N N 9.479  10.004 23.844 -3.968 -0.585 0.960  C2  A1B4F 16 
A1B4F C1  C13 C 0 1 Y N N N N N 10.396 10.322 22.857 -3.243 -1.448 0.160  C1  A1B4F 17 
A1B4F C   C14 C 0 1 N N N N N N 11.169 9.235  22.146 -3.558 -2.922 0.163  C   A1B4F 18 
A1B4F H12 H1  H 0 1 N N N N N N 11.727 14.631 16.574 4.261  -1.151 1.850  H12 A1B4F 19 
A1B4F H11 H2  H 0 1 N N N N N N 12.556 13.542 17.635 4.836  -2.423 0.917  H11 A1B4F 20 
A1B4F H6  H3  H 0 1 N N N N N N 8.536  13.093 24.810 -2.430 2.310  0.163  H6  A1B4F 21 
A1B4F H8  H4  H 0 1 N N N N N N 9.430  14.635 22.694 -0.710 0.296  -2.381 H8  A1B4F 22 
A1B4F H7  H5  H 0 1 N N N N N N 10.546 14.567 24.100 -1.036 1.943  -1.791 H7  A1B4F 23 
A1B4F H10 H6  H 0 1 N N N N N N 10.273 13.992 20.554 1.821  -0.304 -1.747 H10 A1B4F 24 
A1B4F H9  H7  H 0 1 N N N N N N 10.585 15.743 20.809 0.618  -1.182 -0.775 H9  A1B4F 25 
A1B4F H   H8  H 0 1 N N N N N N 12.520 13.618 19.781 1.702  -0.522 1.289  H   A1B4F 26 
A1B4F H14 H9  H 0 1 N N N N N N 14.239 15.370 19.739 3.785  0.923  1.179  H14 A1B4F 27 
A1B4F H13 H10 H 0 1 N N N N N N 13.092 16.540 20.475 3.419  1.221  -0.540 H13 A1B4F 28 
A1B4F H17 H11 H 0 1 N N N N N N 11.344 11.932 21.817 -1.647 -1.638 -1.250 H17 A1B4F 29 
A1B4F H16 H12 H 0 1 N N N N N N 14.446 14.128 21.698 1.714  1.940  1.881  H16 A1B4F 30 
A1B4F H15 H13 H 0 1 N N N N N N 14.377 15.824 22.288 2.451  3.052  0.705  H15 A1B4F 31 
A1B4F H5  H14 H 0 1 N N N N N N 8.084  10.727 25.295 -4.250 1.442  1.577  H5  A1B4F 32 
A1B4F H4  H15 H 0 1 N N N N N N 9.284  8.967  24.075 -4.765 -0.965 1.582  H4  A1B4F 33 
A1B4F H2  H16 H 0 1 N N N N N N 10.624 8.929  21.241 -4.307 -3.135 -0.599 H2  A1B4F 34 
A1B4F H3  H17 H 0 1 N N N N N N 12.162 9.615  21.865 -2.651 -3.487 -0.051 H3  A1B4F 35 
A1B4F H1  H18 H 0 1 N N N N N N 11.283 8.369  22.815 -3.943 -3.209 1.141  H1  A1B4F 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 
A1B4F C   C1  SING N N 1  
A1B4F C1  C2  SING Y N 2  
A1B4F C2  C3  DOUB Y N 3  
A1B4F C3  C4  SING Y N 4  
A1B4F C4  C5  DOUB Y N 5  
A1B4F C5  C6  SING N N 6  
A1B4F C6  N   SING N N 7  
A1B4F N   C7  SING N N 8  
A1B4F C7  C8  SING N N 9  
A1B4F C9  C8  SING N N 10 
A1B4F N1  C9  SING N N 11 
A1B4F O   C9  DOUB N N 12 
A1B4F C8  C10 SING N N 13 
A1B4F C10 C11 SING N N 14 
A1B4F C11 C12 SING N N 15 
A1B4F N   C12 SING N N 16 
A1B4F C12 O1  DOUB N N 17 
A1B4F C13 C5  SING Y N 18 
A1B4F C1  C13 DOUB Y N 19 
A1B4F N1  H12 SING N N 20 
A1B4F N1  H11 SING N N 21 
A1B4F C4  H6  SING N N 22 
A1B4F C6  H8  SING N N 23 
A1B4F C6  H7  SING N N 24 
A1B4F C7  H10 SING N N 25 
A1B4F C7  H9  SING N N 26 
A1B4F C8  H   SING N N 27 
A1B4F C10 H14 SING N N 28 
A1B4F C10 H13 SING N N 29 
A1B4F C13 H17 SING N N 30 
A1B4F C11 H16 SING N N 31 
A1B4F C11 H15 SING N N 32 
A1B4F C3  H5  SING N N 33 
A1B4F C2  H4  SING N N 34 
A1B4F C   H2  SING N N 35 
A1B4F C   H3  SING N N 36 
A1B4F C   H1  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 
A1B4F SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cc(C)ccc2)C1"                                                                                       
A1B4F InChI            InChI                1.06    "InChI=1S/C14H18N2O2/c1-10-3-2-4-11(7-10)8-16-9-12(14(15)18)5-6-13(16)17/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,18)/t12-/m0/s1" 
A1B4F InChIKey         InChI                1.06    UGHGVHZNFADSPL-LBPRGKRZSA-N                                                                                              
A1B4F SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1"                                                                                     
A1B4F SMILES           CACTVS               3.385   "Cc1cccc(CN2C[CH](CCC2=O)C(N)=O)c1"                                                                                      
A1B4F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)CN2C[C@H](CCC2=O)C(=O)N"                                                                                     
A1B4F SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)CN2CC(CCC2=O)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 
A1B4F "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide"               
A1B4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(3-methylphenyl)methyl]-6-oxidanylidene-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 
A1B4F "Create component" 2025-03-24 RCSB 
A1B4F "Initial release"  2025-04-02 RCSB 
# 
