data_A1B03
# 
_chem_comp.id                                    A1B03 
_chem_comp.name                                  "(3S)-1-(ethenesulfonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H14 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_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                        218.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B03 
_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        7I31 
_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 
A1B03 N1  N1  N 0 1 N N N N N N 10.546 15.193 17.315 4.234  -0.517 0.564  N1  A1B03 1  
A1B03 C4  C1  C 0 1 N N N N N N 11.036 16.416 20.577 2.154  1.419  -0.402 C4  A1B03 2  
A1B03 C5  C2  C 0 1 N N S N N N 10.114 15.645 19.643 1.851  0.081  0.277  C5  A1B03 3  
A1B03 C6  C3  C 0 1 N N N N N N 10.213 16.118 18.204 3.018  -0.854 0.090  C6  A1B03 4  
A1B03 C7  C4  C 0 1 N N N N N N 8.710  15.914 20.161 0.597  -0.534 -0.352 C7  A1B03 5  
A1B03 O2  O1  O 0 1 N N N N N N 9.924  17.274 17.894 2.863  -1.910 -0.486 O2  A1B03 6  
A1B03 C3  C5  C 0 1 N N N N N N 10.927 15.895 22.009 0.983  2.380  -0.185 C3  A1B03 7  
A1B03 C2  C6  C 0 1 N N N N N N 9.483  15.793 22.480 -0.280 1.791  -0.820 C2  A1B03 8  
A1B03 N   N2  N 0 1 N N N N N N 8.586  15.227 21.454 -0.498 0.443  -0.277 N   A1B03 9  
A1B03 S   S1  S 0 1 N N N N N N 7.044  14.882 21.914 -1.949 0.032  0.405  S   A1B03 10 
A1B03 O   O2  O 0 1 N N N N N N 6.443  14.177 20.868 -1.686 -1.050 1.288  O   A1B03 11 
A1B03 O1  O3  O 0 1 N N N N N N 7.111  14.414 23.166 -2.554 1.248  0.825  O1  A1B03 12 
A1B03 C1  C7  C 0 1 N N N N N N 6.475  16.318 21.618 -2.968 -0.611 -0.881 C1  A1B03 13 
A1B03 C   C8  C 0 1 N N N N N N 6.062  17.102 22.443 -3.343 -1.865 -0.854 C   A1B03 14 
A1B03 H11 H1  H 0 1 N N N N N N 10.571 15.421 16.342 4.358  0.327  1.026  H11 A1B03 15 
A1B03 H10 H2  H 0 1 N N N N N N 10.773 14.267 17.618 4.984  -1.120 0.448  H10 A1B03 16 
A1B03 H8  H3  H 0 1 N N N N N N 10.758 17.480 20.559 3.060  1.847  0.027  H8  A1B03 17 
A1B03 H9  H4  H 0 1 N N N N N N 12.074 16.303 20.231 2.299  1.259  -1.470 H9  A1B03 18 
A1B03 H   H5  H 0 1 N N N N N N 10.336 14.569 19.701 1.682  0.244  1.342  H   A1B03 19 
A1B03 H12 H6  H 0 1 N N N N N N 8.557  16.995 20.292 0.795  -0.781 -1.395 H12 A1B03 20 
A1B03 H13 H7  H 0 1 N N N N N N 7.965  15.522 19.453 0.321  -1.438 0.191  H13 A1B03 21 
A1B03 H6  H8  H 0 1 N N N N N N 11.469 16.581 22.677 0.822  2.521  0.884  H6  A1B03 22 
A1B03 H7  H9  H 0 1 N N N N N N 11.386 14.897 22.058 1.210  3.340  -0.649 H7  A1B03 23 
A1B03 H4  H10 H 0 1 N N N N N N 9.127  16.800 22.742 -1.137 2.423  -0.583 H4  A1B03 24 
A1B03 H5  H11 H 0 1 N N N N N N 9.449  15.149 23.371 -0.154 1.736  -1.901 H5  A1B03 25 
A1B03 H3  H12 H 0 1 N N N N N N 6.450  16.633 20.585 -3.282 0.030  -1.692 H3  A1B03 26 
A1B03 H2  H13 H 0 1 N N N N N N 5.691  18.068 22.132 -3.029 -2.505 -0.042 H2  A1B03 27 
A1B03 H1  H14 H 0 1 N N N N N N 6.065  16.836 23.490 -3.967 -2.259 -1.642 H1  A1B03 28 
# 
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 
A1B03 C  C1  DOUB N N 1  
A1B03 C1 S   SING N N 2  
A1B03 O  S   DOUB N N 3  
A1B03 O1 S   DOUB N N 4  
A1B03 S  N   SING N N 5  
A1B03 N  C2  SING N N 6  
A1B03 C2 C3  SING N N 7  
A1B03 C3 C4  SING N N 8  
A1B03 C4 C5  SING N N 9  
A1B03 C5 C6  SING N N 10 
A1B03 N1 C6  SING N N 11 
A1B03 C6 O2  DOUB N N 12 
A1B03 C7 C5  SING N N 13 
A1B03 N  C7  SING N N 14 
A1B03 N1 H11 SING N N 15 
A1B03 N1 H10 SING N N 16 
A1B03 C4 H8  SING N N 17 
A1B03 C4 H9  SING N N 18 
A1B03 C5 H   SING N N 19 
A1B03 C7 H12 SING N N 20 
A1B03 C7 H13 SING N N 21 
A1B03 C3 H6  SING N N 22 
A1B03 C3 H7  SING N N 23 
A1B03 C2 H4  SING N N 24 
A1B03 C2 H5  SING N N 25 
A1B03 C1 H3  SING N N 26 
A1B03 C  H2  SING N N 27 
A1B03 C  H1  SING N N 28 
# 
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 
A1B03 SMILES           ACDLabs              14.52   "O=S(=O)(C=C)N1CCCC(C1)C(N)=O"                                                               
A1B03 InChI            InChI                1.06    "InChI=1S/C8H14N2O3S/c1-2-14(12,13)10-5-3-4-7(6-10)8(9)11/h2,7H,1,3-6H2,(H2,9,11)/t7-/m0/s1" 
A1B03 InChIKey         InChI                1.06    FSNFOMGLDYESSZ-ZETCQYMHSA-N                                                                  
A1B03 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)[S](=O)(=O)C=C"                                                         
A1B03 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)[S](=O)(=O)C=C"                                                          
A1B03 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C=CS(=O)(=O)N1CCC[C@@H](C1)C(=O)N"                                                          
A1B03 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C=CS(=O)(=O)N1CCCC(C1)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 
A1B03 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(ethenesulfonyl)piperidine-3-carboxamide"   
A1B03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-ethenylsulfonylpiperidine-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 
A1B03 "Create component" 2025-03-19 RCSB 
A1B03 "Initial release"  2025-04-02 RCSB 
# 
