data_A1B49
# 
_chem_comp.id                                    A1B49 
_chem_comp.name                                  "(3S)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        262.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B49 
_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        7I6T 
_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 
A1B49 N1  N1  N 0 1 N N N N N N 23.809 13.589 14.876 4.147  2.265  -1.019 N1  A1B49 1  
A1B49 C4  C1  C 0 1 Y N N N N N 27.148 11.783 8.119  -2.131 -1.786 -0.126 C4  A1B49 2  
A1B49 C5  C2  C 0 1 Y N N N N N 26.196 12.186 9.048  -1.512 -0.866 0.700  C5  A1B49 3  
A1B49 C6  C3  C 0 1 N N N N N N 26.048 13.642 9.421  -0.294 -1.265 1.493  C6  A1B49 4  
A1B49 C7  C4  C 0 1 N N N N N N 25.113 14.094 11.638 1.537  0.310  0.833  C7  A1B49 5  
A1B49 C8  C5  C 0 1 N N S N N N 23.837 13.984 12.489 2.454  0.586  -0.360 C8  A1B49 6  
A1B49 C10 C6  C 0 1 N N N N N N 22.763 14.873 11.843 3.393  -0.612 -0.544 C10 A1B49 7  
A1B49 C13 C7  C 0 1 Y N N N N N 25.405 11.219 9.658  -2.010 0.419  0.800  C13 A1B49 8  
A1B49 O2  O1  O 0 1 N N N N N N 23.566 14.031 8.356  0.784  -3.035 -0.085 O2  A1B49 9  
A1B49 C12 C8  C 0 1 N N N N N N 23.663 14.120 9.570  1.366  -1.970 -0.089 C12 A1B49 10 
A1B49 C11 C9  C 0 1 N N N N N N 22.449 14.449 10.405 2.560  -1.817 -0.988 C11 A1B49 11 
A1B49 C9  C10 C 0 1 N N N N N N 24.127 14.437 13.910 3.265  1.829  -0.097 C9  A1B49 12 
A1B49 O1  O2  O 0 1 N N N N N N 24.623 15.544 14.137 3.124  2.437  0.943  O1  A1B49 13 
A1B49 N   N2  N 0 1 N N N N N N 24.840 13.933 10.203 0.911  -0.999 0.703  N   A1B49 14 
A1B49 C3  C11 C 0 1 Y N N N N N 27.311 10.443 7.805  -3.245 -1.421 -0.858 C3  A1B49 15 
A1B49 C2  C12 C 0 1 Y N N N N N 26.532 9.480  8.421  -3.744 -0.137 -0.766 C2  A1B49 16 
A1B49 C1  C13 C 0 1 Y N N N N N 25.588 9.877  9.356  -3.131 0.786  0.071  C1  A1B49 17 
A1B49 O   O3  O 0 1 N N N N N N 24.758 9.100  10.115 -3.619 2.050  0.163  O   A1B49 18 
A1B49 C   C14 C 0 1 N N N N N N 24.866 7.684  9.988  -4.767 2.362  -0.629 C   A1B49 19 
A1B49 H11 H1  H 0 1 N N N N N N 23.969 13.837 15.832 4.259  1.779  -1.851 H11 A1B49 20 
A1B49 H12 H2  H 0 1 N N N N N N 23.409 12.701 14.650 4.666  3.067  -0.852 H12 A1B49 21 
A1B49 H6  H3  H 0 1 N N N N N N 27.768 12.523 7.636  -1.740 -2.790 -0.203 H6  A1B49 22 
A1B49 H7  H4  H 0 1 N N N N N N 26.925 13.939 10.014 -0.257 -0.689 2.417  H7  A1B49 23 
A1B49 H8  H5  H 0 1 N N N N N N 26.013 14.235 8.495  -0.346 -2.328 1.729  H8  A1B49 24 
A1B49 H10 H6  H 0 1 N N N N N N 25.818 13.311 11.954 2.123  0.340  1.752  H10 A1B49 25 
A1B49 H9  H7  H 0 1 N N N N N N 25.565 15.083 11.804 0.762  1.075  0.875  H9  A1B49 26 
A1B49 H   H8  H 0 1 N N N N N N 23.491 12.940 12.497 1.853  0.721  -1.259 H   A1B49 27 
A1B49 H14 H9  H 0 1 N N N N N N 21.842 14.807 12.441 4.138  -0.381 -1.306 H14 A1B49 28 
A1B49 H13 H10 H 0 1 N N N N N N 23.122 15.913 11.835 3.891  -0.837 0.400  H13 A1B49 29 
A1B49 H17 H11 H 0 1 N N N N N N 24.646 11.513 10.368 -1.526 1.137  1.446  H17 A1B49 30 
A1B49 H16 H12 H 0 1 N N N N N N 21.806 13.557 10.442 2.224  -1.667 -2.014 H16 A1B49 31 
A1B49 H15 H13 H 0 1 N N N N N N 21.907 15.271 9.915  3.170  -2.718 -0.936 H15 A1B49 32 
A1B49 H5  H14 H 0 1 N N N N N N 28.051 10.149 7.075  -3.726 -2.141 -1.503 H5  A1B49 33 
A1B49 H4  H15 H 0 1 N N N N N N 26.657 8.435  8.178  -4.615 0.148  -1.338 H4  A1B49 34 
A1B49 H2  H16 H 0 1 N N N N N N 24.139 7.199  10.656 -5.053 3.401  -0.462 H2  A1B49 35 
A1B49 H3  H17 H 0 1 N N N N N N 24.659 7.392  8.948  -4.531 2.216  -1.683 H3  A1B49 36 
A1B49 H1  H18 H 0 1 N N N N N N 25.883 7.368  10.262 -5.592 1.709  -0.347 H1  A1B49 37 
# 
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 
A1B49 C   O   SING N N 1  
A1B49 O   C1  SING N N 2  
A1B49 C1  C2  SING Y N 3  
A1B49 C2  C3  DOUB Y N 4  
A1B49 C3  C4  SING Y N 5  
A1B49 C4  C5  DOUB Y N 6  
A1B49 C5  C6  SING N N 7  
A1B49 C6  N   SING N N 8  
A1B49 N   C7  SING N N 9  
A1B49 C7  C8  SING N N 10 
A1B49 C9  C8  SING N N 11 
A1B49 N1  C9  SING N N 12 
A1B49 O1  C9  DOUB N N 13 
A1B49 C8  C10 SING N N 14 
A1B49 C10 C11 SING N N 15 
A1B49 C11 C12 SING N N 16 
A1B49 N   C12 SING N N 17 
A1B49 C12 O2  DOUB N N 18 
A1B49 C13 C5  SING Y N 19 
A1B49 C1  C13 DOUB Y N 20 
A1B49 N1  H11 SING N N 21 
A1B49 N1  H12 SING N N 22 
A1B49 C4  H6  SING N N 23 
A1B49 C6  H7  SING N N 24 
A1B49 C6  H8  SING N N 25 
A1B49 C7  H10 SING N N 26 
A1B49 C7  H9  SING N N 27 
A1B49 C8  H   SING N N 28 
A1B49 C10 H14 SING N N 29 
A1B49 C10 H13 SING N N 30 
A1B49 C13 H17 SING N N 31 
A1B49 C11 H16 SING N N 32 
A1B49 C11 H15 SING N N 33 
A1B49 C3  H5  SING N N 34 
A1B49 C2  H4  SING N N 35 
A1B49 C   H2  SING N N 36 
A1B49 C   H3  SING N N 37 
A1B49 C   H1  SING N N 38 
# 
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 
A1B49 SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(Cc2cc(OC)ccc2)C1"                                                                                         
A1B49 InChI            InChI                1.06    "InChI=1S/C14H18N2O3/c1-19-12-4-2-3-10(7-12)8-16-9-11(14(15)18)5-6-13(16)17/h2-4,7,11H,5-6,8-9H2,1H3,(H2,15,18)/t11-/m0/s1" 
A1B49 InChIKey         InChI                1.06    XEGDUXBUYNOVQA-NSHDSACASA-N                                                                                                 
A1B49 SMILES_CANONICAL CACTVS               3.385   "COc1cccc(CN2C[C@H](CCC2=O)C(N)=O)c1"                                                                                       
A1B49 SMILES           CACTVS               3.385   "COc1cccc(CN2C[CH](CCC2=O)C(N)=O)c1"                                                                                        
A1B49 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1)CN2C[C@H](CCC2=O)C(=O)N"                                                                                       
A1B49 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(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 
A1B49 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide"               
A1B49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(3-methoxyphenyl)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 
A1B49 "Create component" 2025-03-24 RCSB 
A1B49 "Initial release"  2025-04-02 RCSB 
# 
