data_A1BQI
# 
_chem_comp.id                                    A1BQI 
_chem_comp.name                                  "(3S)-1-[(2,3-dihydro-1,4-benzodioxin-5-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        304.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQI 
_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        7HYE 
_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 
A1BQI N1  N1  N 0 1 N N N N N N 25.117 14.149 10.454 1.640  0.959  0.160  N1  A1BQI 1  
A1BQI C4  C1  C 0 1 N N N N N N 23.978 14.759 9.753  2.024  1.555  1.447  C4  A1BQI 2  
A1BQI C5  C2  C 0 1 N N N N N N 25.754 13.028 10.069 0.343  0.861  -0.191 C5  A1BQI 3  
A1BQI C6  C3  C 0 1 N N N N N N 25.148 12.319 8.876  -0.730 1.366  0.739  C6  A1BQI 4  
A1BQI C7  C4  C 0 1 Y N N N N N 25.840 11.001 8.656  -2.083 1.141  0.115  C7  A1BQI 5  
A1BQI C8  C5  C 0 1 Y N N N N N 25.355 9.831  9.235  -2.690 2.154  -0.603 C8  A1BQI 6  
A1BQI C10 C6  C 0 1 Y N N N N N 27.041 8.537  8.111  -4.569 0.733  -1.035 C10 A1BQI 7  
A1BQI C13 C7  C 0 1 N N N N N N 28.287 12.006 6.166  -2.927 -2.163 1.395  C13 A1BQI 8  
A1BQI C15 C8  C 0 1 N N N N N N 25.347 14.681 11.798 2.697  0.476  -0.738 C15 A1BQI 9  
A1BQI O1  O1  O 0 1 N N N N N N 26.705 12.562 10.688 0.038  0.366  -1.256 O1  A1BQI 10 
A1BQI C3  C9  C 0 1 N N N N N N 22.698 14.557 10.562 2.925  0.570  2.198  C3  A1BQI 11 
A1BQI C2  C10 C 0 1 N N N N N N 22.892 15.011 12.011 4.107  0.184  1.306  C2  A1BQI 12 
A1BQI C1  C11 C 0 1 N N S N N N 24.123 14.333 12.644 3.592  -0.500 0.032  C1  A1BQI 13 
A1BQI C   C12 C 0 1 N N N N N N 24.295 14.711 14.104 4.761  -0.907 -0.828 C   A1BQI 14 
A1BQI O   O2  O 0 1 N N N N N N 24.664 15.841 14.430 5.893  -0.675 -0.461 O   A1BQI 15 
A1BQI N   N2  N 0 1 N N N N N N 24.030 13.755 14.983 4.547  -1.529 -2.004 N   A1BQI 16 
A1BQI C12 C13 C 0 1 Y N N N N N 26.950 10.917 7.822  -2.716 -0.085 0.257  C12 A1BQI 17 
A1BQI O2  O3  O 0 1 N N N N N N 27.469 12.101 7.360  -2.102 -1.077 0.958  O2  A1BQI 18 
A1BQI C14 C14 C 0 1 N N N N N N 29.212 10.832 6.230  -3.808 -2.601 0.217  C14 A1BQI 19 
A1BQI O3  O4  O 0 1 N N N N N N 28.592 9.585  6.656  -4.609 -1.480 -0.182 O3  A1BQI 20 
A1BQI C11 C15 C 0 1 Y N N N N N 27.541 9.692  7.533  -3.964 -0.289 -0.319 C11 A1BQI 21 
A1BQI C9  C16 C 0 1 Y N N N N N 25.952 8.612  8.963  -3.931 1.951  -1.177 C9  A1BQI 22 
A1BQI H8  H1  H 0 1 N N N N N N 23.863 14.288 8.766  2.566  2.484  1.272  H8  A1BQI 23 
A1BQI H7  H2  H 0 1 N N N N N N 24.163 15.836 9.626  1.130  1.759  2.037  H7  A1BQI 24 
A1BQI H10 H3  H 0 1 N N N N N N 24.078 12.142 9.062  -0.673 0.829  1.686  H10 A1BQI 25 
A1BQI H9  H4  H 0 1 N N N N N N 25.266 12.947 7.980  -0.585 2.432  0.916  H9  A1BQI 26 
A1BQI H11 H5  H 0 1 N N N N N N 24.506 9.875  9.902  -2.193 3.107  -0.715 H11 A1BQI 27 
A1BQI H13 H6  H 0 1 N N N N N N 27.498 7.582  7.898  -5.538 0.577  -1.485 H13 A1BQI 28 
A1BQI H15 H7  H 0 1 N N N N N N 27.630 11.897 5.290  -2.300 -2.995 1.714  H15 A1BQI 29 
A1BQI H14 H8  H 0 1 N N N N N N 28.882 12.926 6.066  -3.555 -1.836 2.223  H14 A1BQI 30 
A1BQI H18 H9  H 0 1 N N N N N N 26.248 14.224 12.234 2.248  -0.035 -1.590 H18 A1BQI 31 
A1BQI H19 H10 H 0 1 N N N N N N 25.475 15.773 11.753 3.291  1.320  -1.090 H19 A1BQI 32 
A1BQI H6  H11 H 0 1 N N N N N N 22.429 13.490 10.551 3.295  1.037  3.110  H6  A1BQI 33 
A1BQI H5  H12 H 0 1 N N N N N N 21.887 15.144 10.106 2.354  -0.324 2.453  H5  A1BQI 34 
A1BQI H4  H13 H 0 1 N N N N N N 21.997 14.747 12.593 4.663  1.080  1.032  H4  A1BQI 35 
A1BQI H3  H14 H 0 1 N N N N N N 23.033 16.102 12.030 4.763  -0.499 1.847  H3  A1BQI 36 
A1BQI H   H15 H 0 1 N N N N N N 23.972 13.245 12.589 3.013  -1.383 0.302  H   A1BQI 37 
A1BQI H2  H16 H 0 1 N N N N N N 24.127 13.935 15.962 3.641  -1.714 -2.298 H2  A1BQI 38 
A1BQI H1  H17 H 0 1 N N N N N N 23.733 12.854 14.667 5.300  -1.791 -2.558 H1  A1BQI 39 
A1BQI H17 H18 H 0 1 N N N N N N 29.637 10.677 5.227  -3.179 -2.921 -0.614 H17 A1BQI 40 
A1BQI H16 H19 H 0 1 N N N N N N 30.019 11.071 6.938  -4.455 -3.421 0.527  H16 A1BQI 41 
A1BQI H12 H20 H 0 1 N N N N N N 25.565 7.712  9.419  -4.402 2.744  -1.738 H12 A1BQI 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 
A1BQI N   C   SING N N 1  
A1BQI O   C   DOUB N N 2  
A1BQI C   C1  SING N N 3  
A1BQI C1  C2  SING N N 4  
A1BQI C2  C3  SING N N 5  
A1BQI C3  C4  SING N N 6  
A1BQI C4  N1  SING N N 7  
A1BQI N1  C5  SING N N 8  
A1BQI C5  O1  DOUB N N 9  
A1BQI C6  C5  SING N N 10 
A1BQI C7  C6  SING N N 11 
A1BQI C7  C8  DOUB Y N 12 
A1BQI C8  C9  SING Y N 13 
A1BQI C9  C10 DOUB Y N 14 
A1BQI C10 C11 SING Y N 15 
A1BQI C11 C12 DOUB Y N 16 
A1BQI C12 C7  SING Y N 17 
A1BQI O2  C12 SING N N 18 
A1BQI C13 O2  SING N N 19 
A1BQI C14 C13 SING N N 20 
A1BQI O3  C14 SING N N 21 
A1BQI C11 O3  SING N N 22 
A1BQI C15 N1  SING N N 23 
A1BQI C1  C15 SING N N 24 
A1BQI C4  H8  SING N N 25 
A1BQI C4  H7  SING N N 26 
A1BQI C6  H10 SING N N 27 
A1BQI C6  H9  SING N N 28 
A1BQI C8  H11 SING N N 29 
A1BQI C10 H13 SING N N 30 
A1BQI C13 H15 SING N N 31 
A1BQI C13 H14 SING N N 32 
A1BQI C15 H18 SING N N 33 
A1BQI C15 H19 SING N N 34 
A1BQI C3  H6  SING N N 35 
A1BQI C3  H5  SING N N 36 
A1BQI C2  H4  SING N N 37 
A1BQI C2  H3  SING N N 38 
A1BQI C1  H   SING N N 39 
A1BQI N   H2  SING N N 40 
A1BQI N   H1  SING N N 41 
A1BQI C14 H17 SING N N 42 
A1BQI C14 H16 SING N N 43 
A1BQI C9  H12 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 
A1BQI SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2OCCOc21"                                                                                               
A1BQI InChI            InChI                1.06    "InChI=1S/C16H20N2O4/c17-16(20)12-4-2-6-18(10-12)14(19)9-11-3-1-5-13-15(11)22-8-7-21-13/h1,3,5,12H,2,4,6-10H2,(H2,17,20)/t12-/m0/s1" 
A1BQI InChIKey         InChI                1.06    FRGPDZGWTMZAON-LBPRGKRZSA-N                                                                                                          
A1BQI SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3OCCOc23"                                                                                           
A1BQI SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3OCCOc23"                                                                                            
A1BQI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)OCCO2)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                      
A1BQI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)OCCO2)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 
A1BQI "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2,3-dihydro-1,4-benzodioxin-5-yl)acetyl]piperidine-3-carboxamide"        
A1BQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2,3-dihydro-1,4-benzodioxin-5-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 
A1BQI "Create component" 2025-01-13 RCSB 
A1BQI "Initial release"  2025-02-26 RCSB 
# 
