data_VWI
# 
_chem_comp.id                                    VWI 
_chem_comp.name                                  "4-nitrobenzenesulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 N O5 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                        203.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VWI 
_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        8OQV 
_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 
VWI C1 C1 C 0 1 Y N N N N N -38.779 53.169 55.160 0.074  1.197  -0.043 C1 VWI 1  
VWI C2 C2 C 0 1 Y N N N N N -37.591 53.127 55.872 0.766  -0.000 -0.051 C2 VWI 2  
VWI C3 C3 C 0 1 Y N N N N N -36.471 53.812 55.430 0.074  -1.197 -0.036 C3 VWI 3  
VWI C4 C4 C 0 1 Y N N N N N -36.540 54.557 54.267 -1.308 -1.197 -0.014 C4 VWI 4  
VWI C5 C5 C 0 1 Y N N N N N -37.731 54.596 53.574 -1.999 0.000  -0.006 C5 VWI 5  
VWI O1 O1 O 0 1 N N N N N N -38.876 55.440 51.753 -4.088 1.055  0.042  O1 VWI 6  
VWI N  N1 N 0 1 N N N N N N -37.811 55.401 52.351 -3.479 0.000  0.024  N  VWI 7  
VWI C  C6 C 0 1 Y N N N N N -38.852 53.913 53.996 -1.308 1.197  -0.015 C  VWI 8  
VWI O  O2 O 0 1 N N N N N N -36.810 56.000 51.988 -4.088 -1.055 0.032  O  VWI 9  
VWI O2 O3 O 0 1 N N N N N N -38.089 53.042 58.405 3.002  0.004  1.366  O2 VWI 10 
VWI O3 O4 O 0 1 N N N N N N -36.118 51.884 57.592 2.919  -1.252 -0.627 O3 VWI 11 
VWI O4 O5 O 0 1 N N N N N N -38.309 51.001 57.165 2.919  1.248  -0.635 O4 VWI 12 
VWI S  S1 S 0 1 N N N N N N -37.511 52.205 57.379 2.527  -0.000 -0.080 S  VWI 13 
VWI H1 H1 H 0 1 N N N N N N -39.643 52.624 55.512 0.614  2.132  -0.055 H1 VWI 14 
VWI H2 H2 H 0 1 N N N N N N -35.549 53.764 55.991 0.614  -2.133 -0.043 H2 VWI 15 
VWI H3 H3 H 0 1 N N N N N N -35.677 55.098 53.908 -1.848 -2.132 -0.003 H3 VWI 16 
VWI H4 H4 H 0 1 N N N N N N -39.770 53.958 53.428 -1.848 2.132  -0.009 H4 VWI 17 
VWI H5 H5 H 0 1 N N N N N N -38.881 52.635 58.737 3.964  0.005  1.464  H5 VWI 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 
VWI O1 N  DOUB N N 1  
VWI O  N  DOUB N N 2  
VWI N  C5 SING N N 3  
VWI C5 C  DOUB Y N 4  
VWI C5 C4 SING Y N 5  
VWI C  C1 SING Y N 6  
VWI C4 C3 DOUB Y N 7  
VWI C1 C2 DOUB Y N 8  
VWI C3 C2 SING Y N 9  
VWI C2 S  SING N N 10 
VWI O4 S  DOUB N N 11 
VWI S  O3 DOUB N N 12 
VWI S  O2 SING N N 13 
VWI C1 H1 SING N N 14 
VWI C3 H2 SING N N 15 
VWI C4 H3 SING N N 16 
VWI C  H4 SING N N 17 
VWI O2 H5 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 
VWI InChI            InChI                1.06  "InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)" 
VWI InChIKey         InChI                1.06  SPXOTSHWBDUUMT-UHFFFAOYSA-N                                             
VWI SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)c1ccc(cc1)[N](=O)=O"                                       
VWI SMILES           CACTVS               3.385 "O[S](=O)(=O)c1ccc(cc1)[N](=O)=O"                                       
VWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N(=O)=O)S(=O)(=O)O"                                           
VWI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N(=O)=O)S(=O)(=O)O"                                           
# 
_pdbx_chem_comp_identifier.comp_id           VWI 
_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-nitrobenzenesulfonic 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 
VWI "Create component" 2023-04-12 PDBE 
VWI "Initial release"  2024-01-24 RCSB 
# 
