data_VXN
# 
_chem_comp.id                                    VXN 
_chem_comp.name                                  "4-chloranylbenzenesulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Cl O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-12 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        192.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VXN 
_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        8OQU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
VXN C5 C1  C  0 1 Y N N N N N -43.775 14.935 35.202 0.521  -0.000 0.053  C5 VXN 1  
VXN C3 C2  C  0 1 Y N N N N N -45.224 15.142 33.310 -1.552 1.198  0.011  C3 VXN 2  
VXN C1 C3  C  0 1 Y N N N N N -45.040 16.941 34.893 -1.552 -1.198 0.014  C1 VXN 3  
VXN C4 C4  C  0 1 Y N N N N N -44.317 14.400 34.045 -0.170 1.197  0.039  C4 VXN 4  
VXN C2 C5  C  0 1 Y N N N N N -45.574 16.402 33.744 -2.244 0.000  -0.005 C2 VXN 5  
VXN C  C6  C  0 1 Y N N N N N -44.132 16.202 35.630 -0.170 -1.197 0.037  C  VXN 6  
VXN O  O1  O  0 1 N N N N N N -41.679 13.423 35.190 2.675  1.248  0.637  O  VXN 7  
VXN O1 O2  O  0 1 N N N N N N -43.368 13.009 36.876 2.674  -1.252 0.629  O1 VXN 8  
VXN O2 O3  O  0 1 N N N N N N -41.935 14.950 37.048 2.757  0.004  -1.365 O2 VXN 9  
VXN S  S1  S  0 1 N N N N N N -42.607 13.992 36.139 2.282  -0.000 0.082  S  VXN 10 
VXN CL CL1 CL 0 0 N N N N N N -46.719 17.334 32.819 -3.980 0.000  -0.041 CL VXN 11 
VXN H1 H1  H  0 1 N N N N N N -45.653 14.738 32.405 -2.091 2.134  -0.004 H1 VXN 12 
VXN H2 H2  H  0 1 N N N N N N -45.327 17.931 35.216 -2.092 -2.134 0.002  H2 VXN 13 
VXN H3 H3  H  0 1 N N N N N N -44.033 13.410 33.719 0.370  2.132  0.052  H3 VXN 14 
VXN H4 H4  H  0 1 N N N N N N -43.704 16.611 36.533 0.370  -2.133 0.043  H4 VXN 15 
VXN H5 H5  H  0 1 N N N N N N -41.013 15.004 36.826 3.719  0.005  -1.463 H5 VXN 16 
# 
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 
VXN CL C2 SING N N 1  
VXN C3 C2 DOUB Y N 2  
VXN C3 C4 SING Y N 3  
VXN C2 C1 SING Y N 4  
VXN C4 C5 DOUB Y N 5  
VXN C1 C  DOUB Y N 6  
VXN O  S  DOUB N N 7  
VXN C5 C  SING Y N 8  
VXN C5 S  SING N N 9  
VXN S  O1 DOUB N N 10 
VXN S  O2 SING N N 11 
VXN C3 H1 SING N N 12 
VXN C1 H2 SING N N 13 
VXN C4 H3 SING N N 14 
VXN C  H4 SING N N 15 
VXN O2 H5 SING N N 16 
# 
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 
VXN InChI            InChI                1.06  "InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)" 
VXN InChIKey         InChI                1.06  RJWBTWIBUIGANW-UHFFFAOYSA-N                                      
VXN SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)c1ccc(Cl)cc1"                                       
VXN SMILES           CACTVS               3.385 "O[S](=O)(=O)c1ccc(Cl)cc1"                                       
VXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)O)Cl"                                         
VXN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)O)Cl"                                         
# 
_pdbx_chem_comp_identifier.comp_id           VXN 
_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        "4-chloranylbenzenesulfonic 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 
VXN "Create component" 2023-04-12 PDBE 
VXN "Initial release"  2024-01-24 RCSB 
# 
