data_A1JKN
# 
_chem_comp.id                                    A1JKN 
_chem_comp.name                                  "pyrrolidine-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 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                     2025-07-16 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        151.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JKN 
_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        9RZZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JKN C01  C1 C 0 1 N N N N N N 21.552 59.589 70.806 -1.298 1.177  -0.261 C01  A1JKN 1  
A1JKN C02  C2 C 0 1 N N N N N N 20.922 59.228 69.464 -2.655 0.769  0.365  C02  A1JKN 2  
A1JKN C03  C3 C 0 1 N N N N N N 19.639 60.015 69.368 -2.766 -0.715 -0.073 C03  A1JKN 3  
A1JKN C04  C4 C 0 1 N N N N N N 19.515 60.766 70.694 -1.303 -1.203 -0.016 C04  A1JKN 4  
A1JKN N05  N1 N 0 1 N N N N N N 20.785 60.675 71.411 -0.440 -0.014 -0.118 N05  A1JKN 5  
A1JKN O07  O1 O 0 1 N N N N N N 20.124 62.248 73.438 1.628  -1.310 -0.483 O07  A1JKN 6  
A1JKN O08  O2 O 0 1 N N N N N N 22.368 61.217 73.432 1.631  1.176  -0.739 O08  A1JKN 7  
A1JKN O09  O3 O 0 1 N N N N N N 20.358 59.870 73.915 1.631  0.138  1.377  O09  A1JKN 8  
A1JKN S06  S1 S 0 1 N N N N N N 20.925 61.007 73.076 1.215  -0.012 -0.079 S06  A1JKN 9  
A1JKN H011 H1 H 0 0 N N N N N N 21.536 58.712 71.469 -1.426 1.428  -1.314 H011 A1JKN 10 
A1JKN H012 H2 H 0 0 N N N N N N 22.592 59.913 70.651 -0.869 2.021  0.280  H012 A1JKN 11 
A1JKN H021 H3 H 0 0 N N N N N N 21.598 59.502 68.641 -2.626 0.855  1.451  H021 A1JKN 12 
A1JKN H022 H4 H 0 0 N N N N N N 20.710 58.149 69.421 -3.470 1.361  -0.050 H022 A1JKN 13 
A1JKN H031 H5 H 0 0 N N N N N N 19.686 60.724 68.528 -3.387 -1.278 0.624  H031 A1JKN 14 
A1JKN H032 H6 H 0 0 N N N N N N 18.783 59.338 69.229 -3.161 -0.790 -1.086 H032 A1JKN 15 
A1JKN H041 H7 H 0 0 N N N N N N 19.276 61.822 70.499 -1.119 -1.714 0.929  H041 A1JKN 16 
A1JKN H042 H8 H 0 0 N N N N N N 18.716 60.315 71.300 -1.105 -1.880 -0.847 H042 A1JKN 17 
A1JKN H1   H1 H 0 1 N N N N N N 19.650 60.198 74.457 2.589  0.151  1.514  H1   A1JKN 18 
# 
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 
A1JKN C02 C01  SING N N 1  
A1JKN C03 C02  SING N N 2  
A1JKN C04 C03  SING N N 3  
A1JKN N05 C01  SING N N 4  
A1JKN N05 C04  SING N N 5  
A1JKN S06 N05  SING N N 6  
A1JKN O07 S06  DOUB N N 7  
A1JKN O08 S06  DOUB N N 8  
A1JKN O09 S06  SING N N 9  
A1JKN C01 H011 SING N N 10 
A1JKN C01 H012 SING N N 11 
A1JKN C02 H021 SING N N 12 
A1JKN C02 H022 SING N N 13 
A1JKN C03 H031 SING N N 14 
A1JKN C03 H032 SING N N 15 
A1JKN C04 H041 SING N N 16 
A1JKN C04 H042 SING N N 17 
A1JKN O09 H1   SING N N 18 
# 
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 
A1JKN InChI            InChI                1.06  "InChI=1S/C4H9NO3S/c6-9(7,8)5-3-1-2-4-5/h1-4H2,(H,6,7,8)" 
A1JKN InChIKey         InChI                1.06  KQBOUIWARNMUDQ-UHFFFAOYSA-N                               
A1JKN SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)N1CCCC1"                                     
A1JKN SMILES           CACTVS               3.385 "O[S](=O)(=O)N1CCCC1"                                     
A1JKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCN(C1)S(=O)(=O)O"                                     
A1JKN SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCN(C1)S(=O)(=O)O"                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JKN 
_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        "pyrrolidine-1-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 
A1JKN "Create component" 2025-07-16 PDBE 
A1JKN "Initial release"  2025-10-15 RCSB 
# 
