data_VWT
# 
_chem_comp.id                                    VWT 
_chem_comp.name                                  "4-cyanobenzenesulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 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                     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                        183.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VWT 
_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        8OQR 
_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 
VWT C1 C1 C 0 1 Y N N N N N -49.592 52.522 -38.472 0.329  1.200  0.034  C1 VWT 1  
VWT C3 C2 C 0 1 Y N N N N N -49.661 54.674 -37.389 0.329  -1.200 0.034  C3 VWT 2  
VWT C4 C3 C 0 1 Y N N N N N -50.557 54.176 -36.460 1.709  -1.207 0.007  C4 VWT 3  
VWT C5 C4 C 0 1 Y N N N N N -50.972 52.848 -36.528 2.410  0.000  -0.007 C5 VWT 4  
VWT C6 C5 C 0 1 N N N N N N -51.884 52.322 -35.544 3.842  0.000  -0.034 C6 VWT 5  
VWT N  N1 N 0 1 N N N N N N -52.604 51.934 -34.747 4.977  0.000  -0.057 N  VWT 6  
VWT C  C6 C 0 1 Y N N N N N -50.487 52.026 -37.541 1.709  1.207  0.007  C  VWT 7  
VWT O  O1 O 0 1 N N N N N N -47.864 55.879 -39.277 -2.600 0.000  -1.363 O  VWT 8  
VWT C2 C7 C 0 1 Y N N N N N -49.183 53.843 -38.390 -0.359 -0.000 0.047  C2 VWT 9  
VWT O1 O2 O 0 1 N N N N N N -46.825 53.698 -39.426 -2.511 1.250  0.634  O1 VWT 10 
VWT O2 O3 O 0 1 N N N N N N -48.654 54.261 -40.922 -2.511 -1.250 0.634  O2 VWT 11 
VWT S  S1 S 0 1 N N N N N N -48.032 54.475 -39.574 -2.121 -0.000 0.082  S  VWT 12 
VWT H1 H1 H 0 1 N N N N N N -49.215 51.884 -39.257 -0.214 2.133  0.049  H1 VWT 13 
VWT H2 H2 H 0 1 N N N N N N -49.336 55.703 -37.335 -0.214 -2.133 0.045  H2 VWT 14 
VWT H3 H3 H 0 1 N N N N N N -50.936 54.819 -35.679 2.245  -2.145 -0.002 H3 VWT 15 
VWT H4 H4 H 0 1 N N N N N N -50.811 50.997 -37.600 2.245  2.145  -0.004 H4 VWT 16 
VWT H5 H5 H 0 1 N N N N N N -46.962 56.045 -39.030 -3.562 0.000  -1.458 H5 VWT 17 
# 
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 
VWT O2 S  DOUB N N 1  
VWT S  O1 DOUB N N 2  
VWT S  O  SING N N 3  
VWT S  C2 SING N N 4  
VWT C1 C2 DOUB Y N 5  
VWT C1 C  SING Y N 6  
VWT C2 C3 SING Y N 7  
VWT C  C5 DOUB Y N 8  
VWT C3 C4 DOUB Y N 9  
VWT C5 C4 SING Y N 10 
VWT C5 C6 SING N N 11 
VWT C6 N  TRIP N N 12 
VWT C1 H1 SING N N 13 
VWT C3 H2 SING N N 14 
VWT C4 H3 SING N N 15 
VWT C  H4 SING N N 16 
VWT O  H5 SING N N 17 
# 
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 
VWT InChI            InChI                1.06  "InChI=1S/C7H5NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H,9,10,11)" 
VWT InChIKey         InChI                1.06  SLBRSTXWIBNAOM-UHFFFAOYSA-N                                         
VWT SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)c1ccc(cc1)C#N"                                         
VWT SMILES           CACTVS               3.385 "O[S](=O)(=O)c1ccc(cc1)C#N"                                         
VWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)S(=O)(=O)O"                                           
VWT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)S(=O)(=O)O"                                           
# 
_pdbx_chem_comp_identifier.comp_id           VWT 
_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-cyanobenzenesulfonic 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 
VWT "Create component" 2023-04-12 PDBE 
VWT "Initial release"  2024-01-24 RCSB 
# 
