data_A1EBD
# 
_chem_comp.id                                    A1EBD 
_chem_comp.name                                  "piperidine-4-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-02 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        165.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBD 
_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        9JD6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EBD C01 C1  C 0 1 N N N N N N 99.484  101.188 100.942 -0.984 -1.264 0.161  C01 A1EBD 1  
A1EBD C02 C2  C 0 1 N N N N N N 99.609  102.278 102.002 -2.470 -1.190 -0.196 C02 A1EBD 2  
A1EBD C04 C3  C 0 1 N N N N N N 101.984 101.740 102.267 -2.390 1.231  -0.270 C04 A1EBD 3  
A1EBD C05 C4  C 0 1 N N N N N N 101.867 100.656 101.200 -0.901 1.229  0.084  C05 A1EBD 4  
A1EBD C06 C5  C 0 1 N N N N N N 100.768 100.936 100.247 -0.258 -0.057 -0.441 C06 A1EBD 5  
A1EBD N03 N1  N 0 1 N N N N N N 100.700 101.986 102.957 -3.039 0.058  0.329  N03 A1EBD 6  
A1EBD O08 O1  O 0 1 N N N N N N 99.109  99.311  98.790  1.625  0.021  1.448  O08 A1EBD 7  
A1EBD O09 O2  O 0 1 N N N N N N 101.174 99.748  97.799  2.180  -1.116 -0.678 O09 A1EBD 8  
A1EBD O10 O3  O 0 1 N N N N N N 101.133 98.266  99.802  2.066  1.199  -0.506 O10 A1EBD 9  
A1EBD S07 S1  S 0 1 N N N N N N 100.560 99.503  99.156  1.491  -0.100 0.039  S07 A1EBD 10 
A1EBD H1  H1  H 0 1 N N N N N N 98.734  101.499 100.200 -0.869 -1.254 1.245  H1  A1EBD 11 
A1EBD H2  H2  H 0 1 N N N N N N 99.155  100.257 101.427 -0.558 -2.183 -0.241 H2  A1EBD 12 
A1EBD H3  H3  H 0 1 N N N N N N 99.817  103.237 101.505 -2.585 -1.214 -1.279 H3  A1EBD 13 
A1EBD H4  H4  H 0 1 N N N N N N 98.660  102.349 102.554 -2.992 -2.040 0.244  H4  A1EBD 14 
A1EBD H5  H5  H 0 1 N N N N N N 102.731 101.426 103.011 -2.854 2.139  0.115  H5  A1EBD 15 
A1EBD H6  H6  H 0 1 N N N N N N 102.313 102.674 101.788 -2.505 1.196  -1.354 H6  A1EBD 16 
A1EBD H7  H7  H 0 1 N N N N N N 101.674 99.692  101.692 -0.417 2.091  -0.374 H7  A1EBD 17 
A1EBD H8  H8  H 0 1 N N N N N N 102.814 100.600 100.644 -0.785 1.279  1.167  H8  A1EBD 18 
A1EBD H9  H9  H 0 1 N N N N N N 101.028 101.787 99.601  -0.340 -0.088 -1.527 H9  A1EBD 19 
A1EBD H10 H10 H 0 1 N N N N N N 100.808 102.766 103.573 -4.038 0.087  0.190  H10 A1EBD 20 
A1EBD H11 H11 H 0 1 N N N N N N 101.777 97.875  99.223  3.008  1.319  -0.324 H11 A1EBD 21 
# 
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 
A1EBD O09 S07 DOUB N N 1  
A1EBD O08 S07 DOUB N N 2  
A1EBD S07 O10 SING N N 3  
A1EBD S07 C06 SING N N 4  
A1EBD C06 C01 SING N N 5  
A1EBD C06 C05 SING N N 6  
A1EBD C01 C02 SING N N 7  
A1EBD C05 C04 SING N N 8  
A1EBD C02 N03 SING N N 9  
A1EBD C04 N03 SING N N 10 
A1EBD C01 H1  SING N N 11 
A1EBD C01 H2  SING N N 12 
A1EBD C02 H3  SING N N 13 
A1EBD C02 H4  SING N N 14 
A1EBD C04 H5  SING N N 15 
A1EBD C04 H6  SING N N 16 
A1EBD C05 H7  SING N N 17 
A1EBD C05 H8  SING N N 18 
A1EBD C06 H9  SING N N 19 
A1EBD N03 H10 SING N N 20 
A1EBD O10 H11 SING N N 21 
# 
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 
A1EBD InChI            InChI                1.06  "InChI=1S/C5H11NO3S/c7-10(8,9)5-1-3-6-4-2-5/h5-6H,1-4H2,(H,7,8,9)" 
A1EBD InChIKey         InChI                1.06  UGBJGGRINDTHIH-UHFFFAOYSA-N                                        
A1EBD SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)C1CCNCC1"                                             
A1EBD SMILES           CACTVS               3.385 "O[S](=O)(=O)C1CCNCC1"                                             
A1EBD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CNCCC1S(=O)(=O)O"                                               
A1EBD SMILES           "OpenEye OEToolkits" 2.0.7 "C1CNCCC1S(=O)(=O)O"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EBD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "piperidine-4-sulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBD "Create component" 2024-09-02 PDBC 
A1EBD "Initial release"  2025-03-19 RCSB 
# 
