data_A1BSE
# 
_chem_comp.id                                    A1BSE 
_chem_comp.name                                  "(3S)-1-[(2H-1,3-benzodioxol-4-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        290.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSE 
_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        7HYH 
_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 
A1BSE N1  N1  N 0 1 N N N N N N 9.962  13.874 22.467 1.451  0.916  0.017  N1  A1BSE 1  
A1BSE C4  C1  C 0 1 N N N N N N 11.024 14.573 23.209 1.811  1.747  1.174  C4  A1BSE 2  
A1BSE C5  C2  C 0 1 N N N N N N 9.281  12.804 22.931 0.158  0.703  -0.300 C5  A1BSE 3  
A1BSE C6  C3  C 0 1 N N N N N N 9.595  12.378 24.354 -0.934 1.320  0.536  C6  A1BSE 4  
A1BSE C7  C4  C 0 1 Y N N N N N 8.957  11.061 24.712 -2.277 0.931  -0.026 C7  A1BSE 5  
A1BSE C8  C5  C 0 1 Y N N N N N 8.021  10.968 25.744 -2.928 1.774  -0.906 C8  A1BSE 6  
A1BSE C10 C6  C 0 1 Y N N N N N 7.798  8.597  25.392 -4.747 0.222  -1.063 C10 A1BSE 7  
A1BSE C13 C7  C 0 1 N N N N N N 10.398 8.280  22.955 -3.602 -2.051 1.466  C13 A1BSE 8  
A1BSE O1  O1  O 0 1 N N N N N N 8.455  12.213 22.250 -0.126 0.015  -1.257 O1  A1BSE 9  
A1BSE C3  C8  C 0 1 N N N N N N 12.355 14.399 22.503 2.755  0.949  2.079  C3  A1BSE 10 
A1BSE C2  C9  C 0 1 N N N N N N 12.255 14.827 21.032 3.951  0.462  1.258  C2  A1BSE 11 
A1BSE C14 C10 C 0 1 N N N N N N 9.777  14.403 21.112 2.526  0.327  -0.792 C14 A1BSE 12 
A1BSE C1  C11 C 0 1 N N S N N N 11.062 14.173 20.311 3.462  -0.460 0.138  C1  A1BSE 13 
A1BSE C   C12 C 0 1 N N N N N N 10.981 14.632 18.864 4.644  -0.965 -0.649 C   A1BSE 14 
A1BSE O   O2  O 0 1 N N N N N N 10.606 15.769 18.574 5.767  -0.622 -0.345 O   A1BSE 15 
A1BSE N   N2  N 0 1 N N N N N N 11.411 13.770 17.963 4.452  -1.798 -1.691 N   A1BSE 16 
A1BSE C12 C13 C 0 1 Y N N N N N 9.305  9.891  24.039 -2.856 -0.275 0.336  C12 A1BSE 17 
A1BSE O2  O3  O 0 1 N N N N N N 10.352 9.697  23.162 -2.429 -1.271 1.166  O2  A1BSE 18 
A1BSE O3  O4  O 0 1 N N N N N N 9.231  7.708  23.552 -4.450 -1.849 0.322  O3  A1BSE 19 
A1BSE C11 C14 C 0 1 Y N N N N N 8.743  8.692  24.380 -4.097 -0.631 -0.185 C11 A1BSE 20 
A1BSE C9  C15 C 0 1 Y N N N N N 7.439  9.753  26.070 -4.160 1.420  -1.424 C9  A1BSE 21 
A1BSE H7  H1  H 0 1 N N N N N N 11.094 14.156 24.224 2.312  2.653  0.831  H7  A1BSE 22 
A1BSE H8  H2  H 0 1 N N N N N N 10.781 15.644 23.269 0.910  2.014  1.727  H8  A1BSE 23 
A1BSE H10 H3  H 0 1 N N N N N N 10.686 12.283 24.462 -0.852 0.962  1.562  H10 A1BSE 24 
A1BSE H9  H4  H 0 1 N N N N N N 9.224  13.150 25.044 -0.834 2.405  0.520  H9  A1BSE 25 
A1BSE H11 H5  H 0 1 N N N N N N 7.747  11.855 26.296 -2.474 2.712  -1.191 H11 A1BSE 26 
A1BSE H13 H6  H 0 1 N N N N N N 7.353  7.646  25.646 -5.709 -0.052 -1.469 H13 A1BSE 27 
A1BSE H15 H7  H 0 1 N N N N N N 10.412 8.060  21.877 -3.344 -3.104 1.573  H15 A1BSE 28 
A1BSE H14 H8  H 0 1 N N N N N N 11.301 7.863  23.426 -4.085 -1.682 2.370  H14 A1BSE 29 
A1BSE H6  H9  H 0 1 N N N N N N 12.652 13.341 22.551 3.106  1.587  2.890  H6  A1BSE 30 
A1BSE H5  H10 H 0 1 N N N N N N 13.113 15.016 23.007 2.224  0.092  2.493  H5  A1BSE 31 
A1BSE H4  H11 H 0 1 N N N N N N 13.182 14.537 20.516 4.467  1.318  0.824  H4  A1BSE 32 
A1BSE H3  H12 H 0 1 N N N N N N 12.138 15.920 20.989 4.637  -0.085 1.905  H3  A1BSE 33 
A1BSE H17 H13 H 0 1 N N N N N N 8.939  13.883 20.624 2.098  -0.346 -1.535 H17 A1BSE 34 
A1BSE H16 H14 H 0 1 N N N N N N 9.561  15.480 21.162 3.083  1.119  -1.293 H16 A1BSE 35 
A1BSE H   H15 H 0 1 N N N N N N 11.247 13.089 20.300 2.925  -1.304 0.571  H   A1BSE 36 
A1BSE H1  H16 H 0 1 N N N N N N 11.442 14.029 16.998 3.554  -2.072 -1.934 H1  A1BSE 37 
A1BSE H2  H17 H 0 1 N N N N N N 11.706 12.857 18.245 5.213  -2.123 -2.198 H2  A1BSE 38 
A1BSE H12 H18 H 0 1 N N N N N N 6.701  9.706  26.857 -4.666 2.082  -2.111 H12 A1BSE 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 
A1BSE N   C   SING N N 1  
A1BSE O   C   DOUB N N 2  
A1BSE C   C1  SING N N 3  
A1BSE C1  C2  SING N N 4  
A1BSE C2  C3  SING N N 5  
A1BSE C3  C4  SING N N 6  
A1BSE C4  N1  SING N N 7  
A1BSE N1  C5  SING N N 8  
A1BSE C5  O1  DOUB N N 9  
A1BSE C6  C5  SING N N 10 
A1BSE C7  C6  SING N N 11 
A1BSE C7  C8  DOUB Y N 12 
A1BSE C8  C9  SING Y N 13 
A1BSE C9  C10 DOUB Y N 14 
A1BSE C10 C11 SING Y N 15 
A1BSE C11 C12 DOUB Y N 16 
A1BSE C12 C7  SING Y N 17 
A1BSE O2  C12 SING N N 18 
A1BSE C13 O2  SING N N 19 
A1BSE O3  C13 SING N N 20 
A1BSE C11 O3  SING N N 21 
A1BSE C14 N1  SING N N 22 
A1BSE C1  C14 SING N N 23 
A1BSE C4  H7  SING N N 24 
A1BSE C4  H8  SING N N 25 
A1BSE C6  H10 SING N N 26 
A1BSE C6  H9  SING N N 27 
A1BSE C8  H11 SING N N 28 
A1BSE C10 H13 SING N N 29 
A1BSE C13 H15 SING N N 30 
A1BSE C13 H14 SING N N 31 
A1BSE C3  H6  SING N N 32 
A1BSE C3  H5  SING N N 33 
A1BSE C2  H4  SING N N 34 
A1BSE C2  H3  SING N N 35 
A1BSE C14 H17 SING N N 36 
A1BSE C14 H16 SING N N 37 
A1BSE C1  H   SING N N 38 
A1BSE N   H1  SING N N 39 
A1BSE N   H2  SING N N 40 
A1BSE C9  H12 SING N N 41 
# 
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 
A1BSE SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cccc2OCOc12"                                                                                            
A1BSE InChI            InChI                1.06    "InChI=1S/C15H18N2O4/c16-15(19)11-4-2-6-17(8-11)13(18)7-10-3-1-5-12-14(10)21-9-20-12/h1,3,5,11H,2,4,6-9H2,(H2,16,19)/t11-/m0/s1" 
A1BSE InChIKey         InChI                1.06    NOJSSPFVAUJASA-NSHDSACASA-N                                                                                                      
A1BSE SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc3OCOc23"                                                                                        
A1BSE SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc3OCOc23"                                                                                         
A1BSE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)OCO2)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                   
A1BSE SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c2c(c1)OCO2)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 
A1BSE "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2H-1,3-benzodioxol-4-yl)acetyl]piperidine-3-carboxamide"     
A1BSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(1,3-benzodioxol-4-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 
A1BSE "Create component" 2025-01-14 RCSB 
A1BSE "Initial release"  2025-02-26 RCSB 
# 
