data_VUO
# 
_chem_comp.id                                    VUO 
_chem_comp.name                                  6-oxidanyl-1,3-benzoxathiol-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-05 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        168.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VUO 
_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        8OOG 
_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.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 
VUO C1 C1 C 0 1 Y N N 24.991 31.305 28.318 1.049  1.634  0.004  C1 VUO 1  
VUO C2 C2 C 0 1 Y N N 24.630 29.992 28.596 -0.056 0.803  0.002  C2 VUO 2  
VUO C3 C3 C 0 1 Y N N 23.914 29.261 27.659 0.072  -0.585 0.009  C3 VUO 3  
VUO O2 O1 O 0 1 N N N 23.919 26.638 29.853 -3.368 -0.995 -0.006 O2 VUO 4  
VUO C6 C4 C 0 1 N N N 24.071 27.703 29.335 -2.239 -0.544 -0.002 C6 VUO 5  
VUO S  S1 S 0 1 N N N 24.982 29.086 30.044 -1.796 1.120  -0.008 S  VUO 6  
VUO O1 O2 O 0 1 N N N 23.587 27.984 28.068 -1.103 -1.241 0.006  O1 VUO 7  
VUO C4 C5 C 0 1 Y N N 23.552 29.820 26.449 1.367  -1.119 0.017  C4 VUO 8  
VUO C5 C6 C 0 1 Y N N 23.917 31.132 26.178 2.470  -0.289 0.019  C5 VUO 9  
VUO O  O3 O 0 1 N N N 23.572 31.708 24.994 3.718  -0.830 0.027  O  VUO 10 
VUO C  C7 C 0 1 Y N N 24.669 31.857 27.093 2.319  1.091  0.007  C  VUO 11 
VUO H1 H1 H 0 1 N N N 25.520 31.890 29.055 0.919  2.706  -0.002 H1 VUO 12 
VUO H2 H2 H 0 1 N N N 22.994 29.245 25.725 1.503  -2.191 0.022  H2 VUO 13 
VUO H3 H3 H 0 1 N N N 23.896 32.601 24.969 4.083  -0.990 -0.854 H3 VUO 14 
VUO H4 H4 H 0 1 N N N 25.003 32.854 26.847 3.187  1.734  0.008  H4 VUO 15 
# 
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 
VUO O  C5 SING N N 1  
VUO C5 C4 DOUB Y N 2  
VUO C5 C  SING Y N 3  
VUO C4 C3 SING Y N 4  
VUO C  C1 DOUB Y N 5  
VUO C3 O1 SING N N 6  
VUO C3 C2 DOUB Y N 7  
VUO O1 C6 SING N N 8  
VUO C1 C2 SING Y N 9  
VUO C2 S  SING N N 10 
VUO C6 O2 DOUB N N 11 
VUO C6 S  SING N N 12 
VUO C1 H1 SING N N 13 
VUO C4 H2 SING N N 14 
VUO O  H3 SING N N 15 
VUO C  H4 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 
VUO InChI            InChI                1.06  "InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H" 
VUO InChIKey         InChI                1.06  SLYPOVJCSQHITR-UHFFFAOYSA-N                             
VUO SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2SC(=O)Oc2c1"                                    
VUO SMILES           CACTVS               3.385 "Oc1ccc2SC(=O)Oc2c1"                                    
VUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)OC(=O)S2"                                  
VUO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)OC(=O)S2"                                  
# 
_pdbx_chem_comp_identifier.comp_id           VUO 
_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        6-oxidanyl-1,3-benzoxathiol-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VUO "Create component" 2023-04-05 PDBE 
VUO "Initial release"  2023-07-12 RCSB 
# 
