data_VWE
# 
_chem_comp.id                                    VWE 
_chem_comp.name                                  "2-fluoranyl-5-sulfo-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 F 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                        220.175 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VWE 
_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        8OQQ 
_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 
VWE C1 C1 C 0 1 Y N N N N N -59.240 38.891 -39.110 0.738  2.141  0.004  C1 VWE 1  
VWE O1 O1 O 0 1 N N N N N N -60.670 42.660 -36.446 -3.279 0.838  -0.632 O1 VWE 2  
VWE C2 C2 C 0 1 Y N N N N N -59.792 39.394 -40.264 1.783  1.235  0.014  C2 VWE 3  
VWE O2 O2 O 0 1 N N N N N N -58.348 43.172 -37.055 -2.485 -1.532 -0.642 O2 VWE 4  
VWE C3 C3 C 0 1 Y N N N N N -60.221 40.707 -40.384 1.513  -0.137 -0.006 C3 VWE 5  
VWE C4 C4 C 0 1 Y N N N N N -60.073 41.533 -39.269 0.189  -0.581 -0.036 C4 VWE 6  
VWE C5 C5 C 0 1 Y N N N N N -59.518 41.040 -38.099 -0.842 0.334  -0.046 C5 VWE 7  
VWE C6 C6 C 0 1 N N N N N N -60.817 41.271 -41.624 2.622  -1.111 0.004  C6 VWE 8  
VWE O3 O3 O 0 1 N N N N N N -61.000 42.472 -41.758 2.358  -2.432 -0.015 O3 VWE 9  
VWE O4 O4 O 0 1 N N N N N N -61.120 40.389 -42.539 3.772  -0.722 0.030  O4 VWE 10 
VWE C  C7 C 0 1 Y N N N N N -59.099 39.722 -38.014 -0.569 1.691  -0.026 C  VWE 11 
VWE O  O5 O 0 1 N N N N N N -58.886 41.264 -35.607 -2.967 -0.384 1.359  O  VWE 12 
VWE F  F1 F 0 1 N N N N N N -59.911 38.567 -41.328 3.060  1.675  0.043  F  VWE 13 
VWE S  S1 S 0 1 N N N N N N -59.361 42.096 -36.688 -2.512 -0.226 -0.084 S  VWE 14 
VWE H1 H1 H 0 1 N N N N N N -58.921 37.860 -39.060 0.942  3.201  0.023  H1 VWE 15 
VWE H2 H2 H 0 1 N N N N N N -60.393 42.563 -39.318 -0.027 -1.639 -0.052 H2 VWE 16 
VWE H3 H3 H 0 1 N N N N N N -61.385 42.641 -42.610 3.117  -3.032 -0.007 H3 VWE 17 
VWE H4 H4 H 0 1 N N N N N N -58.666 39.347 -37.099 -1.382 2.402  -0.030 H4 VWE 18 
VWE H5 H5 H 0 1 N N N N N N -59.538 41.239 -34.916 -3.880 -0.690 1.453  H5 VWE 19 
# 
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 
VWE O4 C6 DOUB N N 1  
VWE O3 C6 SING N N 2  
VWE C6 C3 SING N N 3  
VWE F  C2 SING N N 4  
VWE C3 C2 DOUB Y N 5  
VWE C3 C4 SING Y N 6  
VWE C2 C1 SING Y N 7  
VWE C4 C5 DOUB Y N 8  
VWE C1 C  DOUB Y N 9  
VWE C5 C  SING Y N 10 
VWE C5 S  SING N N 11 
VWE O2 S  DOUB N N 12 
VWE S  O1 DOUB N N 13 
VWE S  O  SING N N 14 
VWE C1 H1 SING N N 15 
VWE C4 H2 SING N N 16 
VWE O3 H3 SING N N 17 
VWE C  H4 SING N N 18 
VWE O  H5 SING N N 19 
# 
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 
VWE InChI            InChI                1.06  "InChI=1S/C7H5FO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12,13)" 
VWE InChIKey         InChI                1.06  DAYQUMDMVVFSIW-UHFFFAOYSA-N                                                        
VWE SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccc1F)[S](O)(=O)=O"                                                    
VWE SMILES           CACTVS               3.385 "OC(=O)c1cc(ccc1F)[S](O)(=O)=O"                                                    
VWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)O)C(=O)O)F"                                                    
VWE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)O)C(=O)O)F"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           VWE 
_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        "2-fluoranyl-5-sulfo-benzoic 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 
VWE "Create component" 2023-04-12 PDBE 
VWE "Initial release"  2024-01-24 RCSB 
# 
