data_A1BOV
# 
_chem_comp.id                                    A1BOV 
_chem_comp.name                                  "(3S)-N~1~-(2-chloro-3-methoxyphenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 Cl 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                        311.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOV 
_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        7HZB 
_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 
A1BOV N1  N1  N  0 1 N N N N N N 9.005  15.396 21.900 1.791  0.338  -0.455 N1  A1BOV 1  
A1BOV C4  C1  C  0 1 Y N N N N N 5.500  15.532 24.759 -1.719 -1.710 0.243  C4  A1BOV 2  
A1BOV C5  C2  C  0 1 Y N N N N N 6.461  14.572 24.447 -1.725 -0.336 0.041  C5  A1BOV 3  
A1BOV C6  C3  C  0 1 N N N N N N 7.850  14.824 22.363 0.610  -0.311 -0.417 C6  A1BOV 4  
A1BOV C7  C4  C  0 1 N N N N N N 10.013 16.050 22.757 1.852  1.793  -0.255 C7  A1BOV 5  
A1BOV C8  C5  C  0 1 N N N N N N 11.382 16.126 22.071 2.853  2.095  0.864  C8  A1BOV 6  
A1BOV C10 C6  C  0 1 N N S N N N 10.212 15.930 19.830 4.027  -0.064 0.435  C10 A1BOV 7  
A1BOV C13 C7  C  0 1 Y N N N N N 6.393  13.317 25.067 -2.930 0.350  -0.019 C13 A1BOV 8  
A1BOV CL  CL1 CL 0 0 N N N N N N 7.424  12.040 24.537 -2.942 2.068  -0.271 CL  A1BOV 9  
A1BOV C1  C8  C  0 1 Y N N N N N 5.429  13.073 26.054 -4.125 -0.340 0.121  C1  A1BOV 10 
A1BOV O   O1  O  0 1 N N N N N N 5.473  11.836 26.632 -5.307 0.329  0.067  O   A1BOV 11 
A1BOV C   C9  C  0 1 N N N N N N 5.406  11.773 28.058 -6.498 -0.445 0.225  C   A1BOV 12 
A1BOV C3  C10 C  0 1 Y N N N N N 4.536  15.274 25.720 -2.911 -2.394 0.377  C3  A1BOV 13 
A1BOV C2  C11 C  0 1 Y N N N N N 4.506  14.057 26.381 -4.113 -1.713 0.322  C2  A1BOV 14 
A1BOV N   N2  N  0 1 N N N N N N 7.618  14.932 23.705 -0.516 0.357  -0.099 N   A1BOV 15 
A1BOV O1  O2  O  0 1 N N N N N N 7.088  14.234 21.612 0.562  -1.499 -0.670 O1  A1BOV 16 
A1BOV C12 C12 C  0 1 N N N N N N 8.882  16.029 20.582 3.042  -0.395 -0.690 C12 A1BOV 17 
A1BOV C11 C13 C  0 1 N N N N N N 10.157 16.402 18.387 5.360  -0.703 0.140  C11 A1BOV 18 
A1BOV O2  O3  O  0 1 N N N N N N 9.612  17.466 18.084 6.350  -0.012 0.020  O2  A1BOV 19 
A1BOV N2  N3  N  0 1 N N N N N N 10.702 15.593 17.491 5.452  -2.041 0.012  N2  A1BOV 20 
A1BOV C9  C14 C  0 1 N N N N N N 11.266 16.690 20.650 4.200  1.450  0.527  C9  A1BOV 21 
A1BOV H6  H1  H  0 1 N N N N N N 5.507  16.484 24.248 -0.782 -2.245 0.289  H6  A1BOV 22 
A1BOV H8  H2  H  0 1 N N N N N N 9.674  17.070 22.990 2.178  2.275  -1.177 H8  A1BOV 23 
A1BOV H9  H3  H  0 1 N N N N N N 10.114 15.476 23.690 0.867  2.165  0.026  H9  A1BOV 24 
A1BOV H10 H4  H  0 1 N N N N N N 12.042 16.778 22.662 2.980  3.174  0.958  H10 A1BOV 25 
A1BOV H11 H5  H  0 1 N N N N N N 11.814 15.115 22.021 2.481  1.689  1.805  H11 A1BOV 26 
A1BOV H   H6  H  0 1 N N N N N N 10.506 14.870 19.821 3.642  -0.445 1.380  H   A1BOV 27 
A1BOV H1  H7  H  0 1 N N N N N N 5.452  10.723 28.382 -7.368 0.209  0.161  H1  A1BOV 28 
A1BOV H2  H8  H  0 1 N N N N N N 6.253  12.327 28.490 -6.550 -1.196 -0.563 H2  A1BOV 29 
A1BOV H3  H9  H  0 1 N N N N N N 4.462  12.221 28.401 -6.485 -0.939 1.196  H3  A1BOV 30 
A1BOV H5  H10 H  0 1 N N N N N N 3.801  16.029 25.956 -2.905 -3.463 0.533  H5  A1BOV 31 
A1BOV H4  H11 H  0 1 N N N N N N 3.768  13.874 27.148 -5.043 -2.250 0.432  H4  A1BOV 32 
A1BOV H7  H12 H  0 1 N N N N N N 8.368  15.319 24.241 -0.490 1.318  0.032  H7  A1BOV 33 
A1BOV H16 H13 H  0 1 N N N N N N 8.613  17.088 20.710 2.840  -1.467 -0.695 H16 A1BOV 34 
A1BOV H17 H14 H  0 1 N N N N N N 8.097  15.519 20.004 3.467  -0.097 -1.648 H17 A1BOV 35 
A1BOV H15 H15 H  0 1 N N N N N N 10.682 15.835 16.521 4.660  -2.593 0.108  H15 A1BOV 36 
A1BOV H14 H16 H  0 1 N N N N N N 11.133 14.740 17.784 6.310  -2.452 -0.178 H14 A1BOV 37 
A1BOV H12 H17 H  0 1 N N N N N N 10.978 17.750 20.708 4.559  1.838  -0.426 H12 A1BOV 38 
A1BOV H13 H18 H  0 1 N N N N N N 12.241 16.602 20.149 4.921  1.684  1.309  H13 A1BOV 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 
A1BOV C   O   SING N N 1  
A1BOV O   C1  SING N N 2  
A1BOV C1  C2  DOUB Y N 3  
A1BOV C2  C3  SING Y N 4  
A1BOV C3  C4  DOUB Y N 5  
A1BOV C4  C5  SING Y N 6  
A1BOV N   C5  SING N N 7  
A1BOV C6  N   SING N N 8  
A1BOV O1  C6  DOUB N N 9  
A1BOV N1  C6  SING N N 10 
A1BOV N1  C7  SING N N 11 
A1BOV C7  C8  SING N N 12 
A1BOV C8  C9  SING N N 13 
A1BOV C9  C10 SING N N 14 
A1BOV C11 C10 SING N N 15 
A1BOV N2  C11 SING N N 16 
A1BOV O2  C11 DOUB N N 17 
A1BOV C10 C12 SING N N 18 
A1BOV C12 N1  SING N N 19 
A1BOV C5  C13 DOUB Y N 20 
A1BOV C1  C13 SING Y N 21 
A1BOV C13 CL  SING N N 22 
A1BOV C4  H6  SING N N 23 
A1BOV C7  H8  SING N N 24 
A1BOV C7  H9  SING N N 25 
A1BOV C8  H10 SING N N 26 
A1BOV C8  H11 SING N N 27 
A1BOV C10 H   SING N N 28 
A1BOV C   H1  SING N N 29 
A1BOV C   H2  SING N N 30 
A1BOV C   H3  SING N N 31 
A1BOV C3  H5  SING N N 32 
A1BOV C2  H4  SING N N 33 
A1BOV N   H7  SING N N 34 
A1BOV C12 H16 SING N N 35 
A1BOV C12 H17 SING N N 36 
A1BOV N2  H15 SING N N 37 
A1BOV N2  H14 SING N N 38 
A1BOV C9  H12 SING N N 39 
A1BOV C9  H13 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 
A1BOV SMILES           ACDLabs              14.52   "O=C(Nc1cccc(OC)c1Cl)N1CCCC(C1)C(N)=O"                                                                                                     
A1BOV InChI            InChI                1.06    "InChI=1S/C14H18ClN3O3/c1-21-11-6-2-5-10(12(11)15)17-14(20)18-7-3-4-9(8-18)13(16)19/h2,5-6,9H,3-4,7-8H2,1H3,(H2,16,19)(H,17,20)/t9-/m0/s1" 
A1BOV InChIKey         InChI                1.06    DFGLJBPMZPVSMK-VIFPVBQESA-N                                                                                                                
A1BOV SMILES_CANONICAL CACTVS               3.385   "COc1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1Cl"                                                                                                
A1BOV SMILES           CACTVS               3.385   "COc1cccc(NC(=O)N2CCC[CH](C2)C(N)=O)c1Cl"                                                                                                  
A1BOV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1Cl)NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                
A1BOV SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1Cl)NC(=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 
A1BOV "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-chloro-3-methoxyphenyl)piperidine-1,3-dicarboxamide"         
A1BOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-chloranyl-3-methoxy-phenyl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BOV "Create component" 2025-01-10 RCSB 
A1BOV "Initial release"  2025-02-26 RCSB 
# 
