data_A1BOR
# 
_chem_comp.id                                    A1BOR 
_chem_comp.name                                  "(3S)-1-[(2H-1,3-benzodioxol-4-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O4" 
_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                        276.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOR 
_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        7HXV 
_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 
A1BOR N1  N1  N 0 1 N N N N N N 11.574 14.681 22.216 -0.673 -1.053 0.681  N1  A1BOR 1  
A1BOR C4  C1  C 0 1 N N N N N N 12.801 14.894 22.750 -1.071 -2.141 0.021  C4  A1BOR 2  
A1BOR C5  C2  C 0 1 N N N N N N 10.468 14.296 23.093 0.555  -1.143 1.475  C5  A1BOR 3  
A1BOR C6  C3  C 0 1 Y N N N N N 10.285 12.802 23.245 1.736  -0.767 0.618  C6  A1BOR 4  
A1BOR C7  C4  C 0 1 Y N N N N N 11.052 11.875 22.538 2.530  -1.754 0.064  C7  A1BOR 5  
A1BOR C8  C5  C 0 1 Y N N N N N 10.910 10.507 22.757 3.615  -1.412 -0.722 C8  A1BOR 6  
A1BOR C10 C6  C 0 1 Y N N N N N 9.262  10.955 24.410 3.115  0.912  -0.413 C10 A1BOR 7  
A1BOR C13 C7  C 0 1 N N N N N N 11.158 14.913 20.826 -1.379 0.222  0.657  C13 A1BOR 8  
A1BOR O1  O1  O 0 1 N N N N N N 13.023 14.775 23.947 -0.377 -3.134 0.078  O1  A1BOR 9  
A1BOR C3  C8  C 0 1 N N N N N N 13.894 15.357 21.821 -2.334 -2.203 -0.790 C3  A1BOR 10 
A1BOR C2  C9  C 0 1 N N N N N N 13.459 15.804 20.418 -2.825 -0.787 -1.099 C2  A1BOR 11 
A1BOR C1  C10 C 0 1 N N S N N N 12.357 14.884 19.873 -2.824 0.024  0.195  C1  A1BOR 12 
A1BOR C   C11 C 0 1 N N N N N N 11.857 15.333 18.508 -3.470 1.364  -0.047 C   A1BOR 13 
A1BOR O   O2  O 0 1 N N N N N N 11.229 16.389 18.371 -2.839 2.384  0.137  O   A1BOR 14 
A1BOR N   N2  N 0 1 N N N N N N 12.097 14.508 17.507 -4.748 1.429  -0.469 N   A1BOR 15 
A1BOR C11 C12 C 0 1 Y N N N N N 9.366  12.307 24.167 2.022  0.568  0.380  C11 A1BOR 16 
A1BOR O2  O3  O 0 1 N N N N N N 8.611  13.023 25.069 1.407  1.713  0.795  O2  A1BOR 17 
A1BOR C12 C13 C 0 1 N N N N N N 7.927  12.034 25.855 1.888  2.748  -0.083 C12 A1BOR 18 
A1BOR O3  O4  O 0 1 N N N N N N 8.368  10.732 25.437 3.183  2.273  -0.494 O3  A1BOR 19 
A1BOR C9  C14 C 0 1 Y N N N N N 10.019 10.033 23.711 3.909  -0.083 -0.959 C9  A1BOR 20 
A1BOR H7  H1  H 0 1 N N N N N N 10.654 14.723 24.089 0.490  -0.461 2.323  H7  A1BOR 21 
A1BOR H8  H2  H 0 1 N N N N N N 9.539  14.717 22.681 0.679  -2.163 1.837  H8  A1BOR 22 
A1BOR H9  H3  H 0 1 N N N N N N 11.768 12.224 21.809 2.304  -2.794 0.247  H9  A1BOR 23 
A1BOR H10 H4  H 0 1 N N N N N N 11.498 9.809  22.180 4.233  -2.186 -1.153 H10 A1BOR 24 
A1BOR H15 H5  H 0 1 N N N N N N 10.446 14.129 20.530 -1.377 0.654  1.658  H15 A1BOR 25 
A1BOR H14 H6  H 0 1 N N N N N N 10.670 15.896 20.758 -0.874 0.901  -0.030 H14 A1BOR 26 
A1BOR H6  H7  H 0 1 N N N N N N 14.605 14.526 21.701 -2.139 -2.730 -1.724 H6  A1BOR 27 
A1BOR H5  H8  H 0 1 N N N N N N 14.401 16.207 22.300 -3.100 -2.736 -0.227 H5  A1BOR 28 
A1BOR H4  H9  H 0 1 N N N N N N 14.326 15.768 19.742 -2.157 -0.316 -1.820 H4  A1BOR 29 
A1BOR H3  H10 H 0 1 N N N N N N 13.077 16.834 20.469 -3.835 -0.829 -1.507 H3  A1BOR 30 
A1BOR H   H11 H 0 1 N N N N N N 12.743 13.856 19.803 -3.374 -0.516 0.966  H   A1BOR 31 
A1BOR H1  H12 H 0 1 N N N N N N 11.766 14.726 16.589 -5.253 0.614  -0.617 H1  A1BOR 32 
A1BOR H2  H13 H 0 1 N N N N N N 12.610 13.664 17.666 -5.164 2.291  -0.625 H2  A1BOR 33 
A1BOR H12 H14 H 0 1 N N N N N N 8.161  12.180 26.920 1.229  2.857  -0.944 H12 A1BOR 34 
A1BOR H13 H15 H 0 1 N N N N N N 6.841  12.125 25.702 1.977  3.694  0.452  H13 A1BOR 35 
A1BOR H11 H16 H 0 1 N N N N N N 9.920  8.975  23.901 4.757  0.181  -1.574 H11 A1BOR 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 
A1BOR N   C   SING N N 1  
A1BOR O   C   DOUB N N 2  
A1BOR C   C1  SING N N 3  
A1BOR C1  C2  SING N N 4  
A1BOR C2  C3  SING N N 5  
A1BOR C3  C4  SING N N 6  
A1BOR C4  O1  DOUB N N 7  
A1BOR N1  C4  SING N N 8  
A1BOR C5  N1  SING N N 9  
A1BOR C6  C5  SING N N 10 
A1BOR C6  C7  DOUB Y N 11 
A1BOR C7  C8  SING Y N 12 
A1BOR C8  C9  DOUB Y N 13 
A1BOR C9  C10 SING Y N 14 
A1BOR C10 C11 DOUB Y N 15 
A1BOR C11 C6  SING Y N 16 
A1BOR O2  C11 SING N N 17 
A1BOR C12 O2  SING N N 18 
A1BOR O3  C12 SING N N 19 
A1BOR C10 O3  SING N N 20 
A1BOR C13 N1  SING N N 21 
A1BOR C1  C13 SING N N 22 
A1BOR C5  H7  SING N N 23 
A1BOR C5  H8  SING N N 24 
A1BOR C7  H9  SING N N 25 
A1BOR C8  H10 SING N N 26 
A1BOR C13 H15 SING N N 27 
A1BOR C13 H14 SING N N 28 
A1BOR C3  H6  SING N N 29 
A1BOR C3  H5  SING N N 30 
A1BOR C2  H4  SING N N 31 
A1BOR C2  H3  SING N N 32 
A1BOR C1  H   SING N N 33 
A1BOR N   H1  SING N N 34 
A1BOR N   H2  SING N N 35 
A1BOR C12 H12 SING N N 36 
A1BOR C12 H13 SING N N 37 
A1BOR C9  H11 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 
A1BOR SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1cccc2OCOc12"                                                                                   
A1BOR InChI            InChI                1.06    "InChI=1S/C14H16N2O4/c15-14(18)10-4-5-12(17)16(7-10)6-9-2-1-3-11-13(9)20-8-19-11/h1-3,10H,4-8H2,(H2,15,18)/t10-/m0/s1" 
A1BOR InChIKey         InChI                1.06    UTPQMVYOLBXEQO-JTQLQIEISA-N                                                                                            
A1BOR SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3OCOc23"                                                                               
A1BOR SMILES           CACTVS               3.385   "NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc3OCOc23"                                                                                
A1BOR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)OCO2)CN3C[C@H](CCC3=O)C(=O)N"                                                                             
A1BOR SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)OCO2)CN3CC(CCC3=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 
A1BOR "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2H-1,3-benzodioxol-4-yl)methyl]-6-oxopiperidine-3-carboxamide"          
A1BOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1,3-benzodioxol-4-ylmethyl)-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 
A1BOR "Create component" 2025-01-10 RCSB 
A1BOR "Initial release"  2025-02-26 RCSB 
# 
