data_PVS
# 
_chem_comp.id                                    PVS 
_chem_comp.name                                  (ethenylsulfonyl)benzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Phenyl Vinyl Sulphone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-15 
_chem_comp.pdbx_modified_date                    2008-10-17 
_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                        168.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PVS 
_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        3BLU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
PVS S   S   S 0 1 N N N 18.048 35.194 73.285 1.177  0.310  -0.328 S   PVS 1  
PVS O1  O1  O 0 1 N N N 17.240 36.344 73.029 1.382  1.709  -0.472 O1  PVS 2  
PVS O2  O2  O 0 1 N N N 17.925 34.304 72.161 1.586  -0.640 -1.304 O2  PVS 3  
PVS C7  C7  C 0 1 N N N 17.553 34.534 74.434 1.963  -0.155 1.179  C7  PVS 4  
PVS C1  C1  C 0 1 Y N N 19.679 35.747 73.434 -0.555 0.080  -0.105 C1  PVS 5  
PVS C2  C2  C 0 1 Y N N 20.317 36.448 72.361 -1.137 -1.136 -0.411 C2  PVS 6  
PVS C3  C3  C 0 1 Y N N 21.664 36.930 72.459 -2.496 -1.316 -0.236 C3  PVS 7  
PVS C4  C4  C 0 1 Y N N 22.417 36.717 73.650 -3.274 -0.280 0.245  C4  PVS 8  
PVS C5  C5  C 0 1 Y N N 21.802 36.017 74.735 -2.693 0.937  0.551  C5  PVS 9  
PVS C6  C6  C 0 1 Y N N 20.449 35.538 74.620 -1.333 1.115  0.380  C6  PVS 10 
PVS H2  H2  H 0 1 N N N 19.766 36.619 71.448 -0.529 -1.946 -0.786 H2  PVS 11 
PVS H3  H3  H 0 1 N N N 22.109 37.456 71.628 -2.950 -2.266 -0.475 H3  PVS 12 
PVS H4  H4  H 0 1 N N N 23.432 37.077 73.732 -4.336 -0.420 0.380  H4  PVS 13 
PVS H5  H5  H 0 1 N N N 22.356 35.847 75.646 -3.301 1.746  0.926  H5  PVS 14 
PVS H6  H6  H 0 1 N N N 20.005 35.008 75.450 -0.878 2.064  0.623  H6  PVS 15 
PVS H7  H7  H 0 1 N N N 18.118 33.853 75.054 1.782  0.412  2.079  H7  PVS 16 
PVS C8  C8  C 0 1 N N N 16.084 34.937 74.665 2.766  -1.190 1.206  C8  PVS 17 
PVS H8  H8  H 0 1 N N N 15.685 35.631 73.941 3.248  -1.475 2.130  H8  PVS 18 
PVS H8A H8A H 0 1 N N N 15.499 34.555 75.488 2.947  -1.757 0.305  H8A PVS 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 
PVS S  C1  SING N N 1  
PVS S  C7  SING N N 2  
PVS O1 S   DOUB N N 3  
PVS O2 S   DOUB N N 4  
PVS C1 C6  SING N N 5  
PVS C2 C1  DOUB N N 6  
PVS C2 C3  SING Y N 7  
PVS C2 H2  SING Y N 8  
PVS C3 C4  DOUB Y N 9  
PVS C3 H3  SING N N 10 
PVS C4 C5  SING Y N 11 
PVS C4 H4  SING N N 12 
PVS C5 H5  SING Y N 13 
PVS C6 C5  DOUB N N 14 
PVS C6 H6  SING N N 15 
PVS C7 H7  SING Y N 16 
PVS C7 C8  DOUB N N 17 
PVS C8 H8  SING N N 18 
PVS C8 H8A 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 
PVS SMILES           ACDLabs              10.04 "ethenyl phenyl sulfone"                             
PVS InChI            InChI                1.02b InChI=1/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2 
PVS InChIKey         InChI                1.02b UJTPZISIAWDGFF-UHFFFAOYAS                            
PVS SMILES_CANONICAL CACTVS               3.341 C=C[S](=O)(=O)c1ccccc1                               
PVS SMILES           CACTVS               3.341 C=C[S](=O)(=O)c1ccccc1                               
PVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CS(=O)(=O)c1ccccc1                                 
PVS SMILES           "OpenEye OEToolkits" 1.5.0 C=CS(=O)(=O)c1ccccc1                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PVS "SYSTEMATIC NAME" ACDLabs              10.04 (ethenylsulfonyl)benzene 
PVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethenylsulfonylbenzene   
# 
