data_A1BS6
# 
_chem_comp.id                                    A1BS6 
_chem_comp.name                                  "(3S)-N~1~-(6-chloro-2H-1,3-benzodioxol-5-yl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        325.748 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BS6 
_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        7HXP 
_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 
A1BS6 N1  N1  N  0 1 N N N N N N 10.259 13.350 22.355 1.953  0.484  -0.435 N1  A1BS6 1  
A1BS6 C4  C1  C  0 1 N N N N N N 11.272 14.068 23.148 2.272  1.878  -0.100 C4  A1BS6 2  
A1BS6 C5  C2  C  0 1 N N N N N N 9.287  12.567 22.911 0.674  0.062  -0.476 C5  A1BS6 3  
A1BS6 C6  C3  C  0 1 Y N N N N N 8.501  11.597 25.051 -1.642 0.426  -0.056 C6  A1BS6 4  
A1BS6 C7  C4  C  0 1 Y N N N N N 7.613  12.183 25.955 -1.892 -0.937 0.019  C7  A1BS6 5  
A1BS6 C8  C5  C  0 1 Y N N N N N 6.885  11.357 26.787 -3.196 -1.399 0.082  C8  A1BS6 6  
A1BS6 C10 C6  C  0 1 Y N N N N N 7.815  9.383  25.807 -4.002 0.865  -0.006 C10 A1BS6 7  
A1BS6 C13 C7  C  0 1 N N N N N N 10.040 13.913 21.020 3.056  -0.442 -0.729 C13 A1BS6 8  
A1BS6 CL  CL1 CL 0 0 N N N N N N 9.731  9.434  23.931 -2.388 3.032  -0.162 CL  A1BS6 9  
A1BS6 C11 C8  C  0 1 Y N N N N N 8.587  10.194 24.996 -2.700 1.327  -0.068 C11 A1BS6 10 
A1BS6 C9  C9  C  0 1 Y N N N N N 6.978  9.994  26.706 -4.255 -0.495 0.069  C9  A1BS6 11 
A1BS6 O2  O1  O  0 1 N N N N N N 6.189  9.413  27.671 -5.426 -1.194 0.140  O2  A1BS6 12 
A1BS6 C12 C10 C  0 1 N N N N N N 5.841  10.485 28.548 -5.063 -2.507 0.607  C12 A1BS6 13 
A1BS6 O3  O2  O  0 1 N N N N N N 6.083  11.707 27.850 -3.703 -2.664 0.160  O3  A1BS6 14 
A1BS6 N2  N2  N  0 1 N N N N N N 9.364  12.384 24.259 -0.322 0.895  -0.114 N2  A1BS6 15 
A1BS6 O1  O3  O  0 1 N N N N N N 8.373  12.104 22.238 0.418  -1.070 -0.839 O1  A1BS6 16 
A1BS6 C3  C11 C  0 1 N N N N N N 12.596 14.154 22.405 3.275  1.891  1.058  C3  A1BS6 17 
A1BS6 C2  C12 C  0 1 N N N N N N 12.398 14.701 20.986 4.491  1.041  0.683  C2  A1BS6 18 
A1BS6 C1  C13 C  0 1 N N S N N N 11.342 13.892 20.218 4.052  -0.408 0.434  C1  A1BS6 19 
A1BS6 C   C14 C  0 1 N N N N N N 11.167 14.386 18.791 5.257  -1.248 0.097  C   A1BS6 20 
A1BS6 O   O4  O  0 1 N N N N N N 10.796 15.538 18.555 6.358  -0.741 0.059  O   A1BS6 21 
A1BS6 N   N3  N  0 1 N N N N N N 11.375 13.495 17.840 5.111  -2.562 -0.162 N   A1BS6 22 
A1BS6 H8  H1  H  0 1 N N N N N N 11.428 13.535 24.097 2.709  2.372  -0.968 H8  A1BS6 23 
A1BS6 H7  H2  H  0 1 N N N N N N 10.910 15.086 23.354 1.362  2.400  0.196  H7  A1BS6 24 
A1BS6 H10 H3  H  0 1 N N N N N N 7.499  13.256 26.002 -1.069 -1.636 0.028  H10 A1BS6 25 
A1BS6 H11 H4  H  0 1 N N N N N N 7.869  8.307  25.735 -4.823 1.567  -0.015 H11 A1BS6 26 
A1BS6 H15 H5  H  0 1 N N N N N N 9.280  13.317 20.494 2.664  -1.452 -0.846 H15 A1BS6 27 
A1BS6 H14 H6  H  0 1 N N N N N N 9.689  14.951 21.116 3.554  -0.135 -1.649 H14 A1BS6 28 
A1BS6 H13 H7  H  0 1 N N N N N N 4.779  10.414 28.824 -5.116 -2.555 1.695  H13 A1BS6 29 
A1BS6 H12 H8  H  0 1 N N N N N N 6.460  10.443 29.457 -5.706 -3.264 0.159  H12 A1BS6 30 
A1BS6 H9  H9  H  0 1 N N N N N N 10.107 12.855 24.735 -0.125 1.819  0.106  H9  A1BS6 31 
A1BS6 H6  H10 H  0 1 N N N N N N 13.040 13.149 22.344 3.593  2.915  1.252  H6  A1BS6 32 
A1BS6 H5  H11 H  0 1 N N N N N N 13.275 14.822 22.956 2.805  1.480  1.951  H5  A1BS6 33 
A1BS6 H4  H12 H  0 1 N N N N N N 13.354 14.647 20.445 4.946  1.439  -0.225 H4  A1BS6 34 
A1BS6 H3  H13 H  0 1 N N N N N N 12.071 15.749 21.049 5.217  1.068  1.495  H3  A1BS6 35 
A1BS6 H   H14 H  0 1 N N N N N N 11.690 12.849 20.173 3.573  -0.802 1.330  H   A1BS6 36 
A1BS6 H1  H15 H  0 1 N N N N N N 11.232 13.744 16.882 4.231  -2.968 -0.132 H1  A1BS6 37 
A1BS6 H2  H16 H  0 1 N N N N N N 11.676 12.571 18.077 5.887  -3.103 -0.379 H2  A1BS6 38 
# 
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 
A1BS6 N   C   SING N N 1  
A1BS6 O   C   DOUB N N 2  
A1BS6 C   C1  SING N N 3  
A1BS6 C1  C2  SING N N 4  
A1BS6 C2  C3  SING N N 5  
A1BS6 C3  C4  SING N N 6  
A1BS6 C4  N1  SING N N 7  
A1BS6 N1  C5  SING N N 8  
A1BS6 O1  C5  DOUB N N 9  
A1BS6 C5  N2  SING N N 10 
A1BS6 N2  C6  SING N N 11 
A1BS6 C6  C7  DOUB Y N 12 
A1BS6 C7  C8  SING Y N 13 
A1BS6 C8  C9  DOUB Y N 14 
A1BS6 C9  C10 SING Y N 15 
A1BS6 C10 C11 DOUB Y N 16 
A1BS6 C6  C11 SING Y N 17 
A1BS6 C11 CL  SING N N 18 
A1BS6 O2  C9  SING N N 19 
A1BS6 C12 O2  SING N N 20 
A1BS6 O3  C12 SING N N 21 
A1BS6 C8  O3  SING N N 22 
A1BS6 C13 N1  SING N N 23 
A1BS6 C1  C13 SING N N 24 
A1BS6 C4  H8  SING N N 25 
A1BS6 C4  H7  SING N N 26 
A1BS6 C7  H10 SING N N 27 
A1BS6 C10 H11 SING N N 28 
A1BS6 C13 H15 SING N N 29 
A1BS6 C13 H14 SING N N 30 
A1BS6 C12 H13 SING N N 31 
A1BS6 C12 H12 SING N N 32 
A1BS6 N2  H9  SING N N 33 
A1BS6 C3  H6  SING N N 34 
A1BS6 C3  H5  SING N N 35 
A1BS6 C2  H4  SING N N 36 
A1BS6 C2  H3  SING N N 37 
A1BS6 C1  H   SING N N 38 
A1BS6 N   H1  SING N N 39 
A1BS6 N   H2  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 
A1BS6 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Nc1cc2OCOc2cc1Cl"                                                                                                   
A1BS6 InChI            InChI                1.06    "InChI=1S/C14H16ClN3O4/c15-9-4-11-12(22-7-21-11)5-10(9)17-14(20)18-3-1-2-8(6-18)13(16)19/h4-5,8H,1-3,6-7H2,(H2,16,19)(H,17,20)/t8-/m0/s1" 
A1BS6 InChIKey         InChI                1.06    HMYUUXJXRPXXLY-QMMMGPOBSA-N                                                                                                               
A1BS6 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cc3OCOc3cc2Cl"                                                                                               
A1BS6 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Nc2cc3OCOc3cc2Cl"                                                                                                
A1BS6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc2c1OCO2)Cl)NC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                          
A1BS6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc2c1OCO2)Cl)NC(=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 
A1BS6 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(6-chloro-2H-1,3-benzodioxol-5-yl)piperidine-1,3-dicarboxamide"     
A1BS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(6-chloranyl-1,3-benzodioxol-5-yl)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 
A1BS6 "Create component" 2025-01-15 RCSB 
A1BS6 "Initial release"  2025-02-26 RCSB 
# 
