data_A1B2J
# 
_chem_comp.id                                    A1B2J 
_chem_comp.name                                  "(3S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 Cl N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_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                        338.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2J 
_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        7I45 
_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 
A1B2J N1  N1  N  0 1 N N N N N N 25.238 13.764 10.559 2.231  0.497  0.391  N1  A1B2J 1  
A1B2J C4  C1  C  0 1 N N N N N N 24.172 14.456 9.816  2.680  1.008  1.694  C4  A1B2J 2  
A1B2J C5  C2  C  0 1 N N N N N N 25.981 12.745 10.074 0.918  0.353  0.125  C5  A1B2J 3  
A1B2J C6  C3  C  0 1 N N N N N N 25.609 12.232 8.695  -0.107 0.716  1.169  C6  A1B2J 4  
A1B2J C7  C4  C  0 1 Y N N N N N 26.662 11.313 8.118  -1.489 0.463  0.626  C7  A1B2J 5  
A1B2J C8  C5  C  0 1 Y N N N N N 27.724 11.839 7.384  -2.168 -0.689 0.975  C8  A1B2J 6  
A1B2J C10 C6  C  0 1 Y N N N N N 28.562 9.623  6.942  -4.032 0.002  -0.375 C10 A1B2J 7  
A1B2J C13 C7  C  0 1 N N N N N N 30.408 9.332  5.475  -5.784 -1.546 -0.807 C13 A1B2J 8  
A1B2J C15 C8  C  0 1 N N N N N N 25.420 14.214 11.944 3.241  0.153  -0.619 C15 A1B2J 9  
A1B2J CL  CL1 CL 0 0 N N N N N N 25.383 9.211  9.262  -1.225 2.835  -0.650 CL  A1B2J 10 
A1B2J C12 C9  C  0 1 Y N N N N N 26.594 9.929  8.242  -2.079 1.387  -0.218 C12 A1B2J 11 
A1B2J C11 C10 C  0 1 Y N N N N N 27.516 9.084  7.654  -3.348 1.159  -0.718 C11 A1B2J 12 
A1B2J O2  O1  O  0 1 N N N N N N 29.530 8.765  6.477  -5.282 -0.207 -0.871 O2  A1B2J 13 
A1B2J C14 C11 C  0 1 N N N N N N 30.765 10.790 5.738  -5.509 -2.091 0.606  C14 A1B2J 14 
A1B2J O3  O2  O  0 1 N N N N N N 29.599 11.598 5.982  -4.094 -2.066 0.825  O3  A1B2J 15 
A1B2J C9  C12 C  0 1 Y N N N N N 28.656 11.014 6.788  -3.441 -0.924 0.476  C9  A1B2J 16 
A1B2J O1  O3  O  0 1 N N N N N N 26.889 12.244 10.717 0.560  -0.070 -0.954 O1  A1B2J 17 
A1B2J C3  C13 C  0 1 N N N N N N 22.842 14.413 10.565 3.685  0.019  2.291  C3  A1B2J 18 
A1B2J C2  C14 C  0 1 N N N N N N 23.012 14.902 12.007 4.815  -0.223 1.288  C2  A1B2J 19 
A1B2J C1  C15 C  0 1 N N S N N N 24.105 14.088 12.722 4.242  -0.829 -0.000 C1  A1B2J 20 
A1B2J C   C16 C  0 1 N N N N N N 24.307 14.535 14.160 5.362  -1.094 -0.973 C   A1B2J 21 
A1B2J O   O4  O  0 1 N N N N N N 24.825 15.620 14.422 6.505  -0.827 -0.669 O   A1B2J 22 
A1B2J N   N2  N  0 1 N N N N N N 23.952 13.660 15.100 5.093  -1.629 -2.181 N   A1B2J 23 
A1B2J H8  H1  H  0 1 N N N N N N 24.046 13.970 8.837  3.157  1.979  1.561  H8  A1B2J 24 
A1B2J H7  H2  H  0 1 N N N N N N 24.464 15.506 9.668  1.824  1.110  2.361  H7  A1B2J 25 
A1B2J H10 H3  H  0 1 N N N N N N 24.660 11.680 8.768  0.050  0.107  2.060  H10 A1B2J 26 
A1B2J H9  H4  H  0 1 N N N N N N 25.483 13.092 8.021  -0.005 1.770  1.427  H9  A1B2J 27 
A1B2J H11 H5  H  0 1 N N N N N N 27.819 12.910 7.280  -1.708 -1.407 1.638  H11 A1B2J 28 
A1B2J H13 H6  H  0 1 N N N N N N 31.337 8.744  5.453  -6.858 -1.546 -0.994 H13 A1B2J 29 
A1B2J H14 H7  H  0 1 N N N N N N 29.909 9.266  4.497  -5.281 -2.164 -1.552 H14 A1B2J 30 
A1B2J H18 H8  H  0 1 N N N N N N 26.189 13.595 12.429 2.757  -0.312 -1.477 H18 A1B2J 31 
A1B2J H17 H9  H  0 1 N N N N N N 25.742 15.266 11.944 3.762  1.056  -0.938 H17 A1B2J 32 
A1B2J H12 H10 H  0 1 N N N N N N 27.416 8.013  7.752  -3.805 1.879  -1.380 H12 A1B2J 33 
A1B2J H15 H11 H  0 1 N N N N N N 31.422 10.841 6.619  -6.011 -1.466 1.345  H15 A1B2J 34 
A1B2J H16 H12 H  0 1 N N N N N N 31.296 11.189 4.861  -5.873 -3.115 0.683  H16 A1B2J 35 
A1B2J H6  H13 H  0 1 N N N N N N 22.468 13.378 10.577 4.098  0.431  3.212  H6  A1B2J 36 
A1B2J H5  H14 H  0 1 N N N N N N 22.117 15.059 10.049 3.183  -0.924 2.508  H5  A1B2J 37 
A1B2J H4  H15 H  0 1 N N N N N N 22.060 14.783 12.545 5.301  0.724  1.053  H4  A1B2J 38 
A1B2J H3  H16 H  0 1 N N N N N N 23.298 15.964 11.999 5.545  -0.908 1.720  H3  A1B2J 39 
A1B2J H   H17 H  0 1 N N N N N N 23.803 13.030 12.723 3.732  -1.764 0.233  H   A1B2J 40 
A1B2J H2  H18 H  0 1 N N N N N N 24.104 13.874 16.065 4.179  -1.843 -2.424 H2  A1B2J 41 
A1B2J H1  H19 H  0 1 N N N N N N 23.534 12.790 14.840 5.814  -1.800 -2.806 H1  A1B2J 42 
# 
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 
A1B2J N   C   SING N N 1  
A1B2J O   C   DOUB N N 2  
A1B2J C   C1  SING N N 3  
A1B2J C1  C2  SING N N 4  
A1B2J C2  C3  SING N N 5  
A1B2J C3  C4  SING N N 6  
A1B2J C4  N1  SING N N 7  
A1B2J N1  C5  SING N N 8  
A1B2J O1  C5  DOUB N N 9  
A1B2J C5  C6  SING N N 10 
A1B2J C6  C7  SING N N 11 
A1B2J C7  C8  SING Y N 12 
A1B2J C8  C9  DOUB Y N 13 
A1B2J C9  C10 SING Y N 14 
A1B2J C10 C11 DOUB Y N 15 
A1B2J C11 C12 SING Y N 16 
A1B2J C7  C12 DOUB Y N 17 
A1B2J C12 CL  SING N N 18 
A1B2J O2  C10 SING N N 19 
A1B2J C13 O2  SING N N 20 
A1B2J C14 C13 SING N N 21 
A1B2J O3  C14 SING N N 22 
A1B2J C9  O3  SING N N 23 
A1B2J C15 N1  SING N N 24 
A1B2J C1  C15 SING N N 25 
A1B2J C4  H8  SING N N 26 
A1B2J C4  H7  SING N N 27 
A1B2J C6  H10 SING N N 28 
A1B2J C6  H9  SING N N 29 
A1B2J C8  H11 SING N N 30 
A1B2J C13 H13 SING N N 31 
A1B2J C13 H14 SING N N 32 
A1B2J C15 H18 SING N N 33 
A1B2J C15 H17 SING N N 34 
A1B2J C11 H12 SING N N 35 
A1B2J C14 H15 SING N N 36 
A1B2J C14 H16 SING N N 37 
A1B2J C3  H6  SING N N 38 
A1B2J C3  H5  SING N N 39 
A1B2J C2  H4  SING N N 40 
A1B2J C2  H3  SING N N 41 
A1B2J C1  H   SING N N 42 
A1B2J N   H2  SING N N 43 
A1B2J N   H1  SING N N 44 
# 
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 
A1B2J SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cc2OCCOc2cc1Cl"                                                                                               
A1B2J InChI            InChI                1.06    "InChI=1S/C16H19ClN2O4/c17-12-8-14-13(22-4-5-23-14)6-11(12)7-15(20)19-3-1-2-10(9-19)16(18)21/h6,8,10H,1-5,7,9H2,(H2,18,21)/t10-/m0/s1" 
A1B2J InChIKey         InChI                1.06    JLLIPNXJKWLVDW-JTQLQIEISA-N                                                                                                            
A1B2J SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc3OCCOc3cc2Cl"                                                                                           
A1B2J SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc3OCCOc3cc2Cl"                                                                                            
A1B2J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc2c1OCCO2)Cl)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                      
A1B2J SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc2c1OCCO2)Cl)CC(=O)N3CCCC(C3)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 
A1B2J "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-3-carboxamide"           
A1B2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(6-chloranyl-2,3-dihydro-1,4-benzodioxin-7-yl)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 
A1B2J "Create component" 2025-03-21 RCSB 
A1B2J "Initial release"  2025-04-02 RCSB 
# 
