data_GXE
# 
_chem_comp.id                                    GXE 
_chem_comp.name                                  benzeneselenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-15 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        157.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GXE 
_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        6HWZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GXE SE SE1 SE 0 0 N N N -16.081 33.875 40.213 1.655  0.000  -0.020 SE GXE 1  
GXE C  C1  C  0 1 Y N N -16.994 35.188 40.661 -0.306 0.000  -0.009 C  GXE 2  
GXE C1 C2  C  0 1 Y N N -17.563 36.089 39.749 -0.997 -1.197 -0.003 C1 GXE 3  
GXE C2 C3  C  0 1 Y N N -18.351 37.188 40.190 -2.379 -1.197 0.004  C2 GXE 4  
GXE C3 C4  C  0 1 Y N N -18.567 37.451 41.546 -3.070 -0.000 0.007  C3 GXE 5  
GXE C4 C5  C  0 1 Y N N -17.999 36.577 42.477 -2.379 1.197  0.002  C4 GXE 6  
GXE C5 C6  C  0 1 Y N N -17.255 35.459 42.021 -0.997 1.197  -0.001 C5 GXE 7  
GXE H1 H1  H  0 1 N N N -15.647 33.153 41.406 1.961  -0.005 1.510  H1 GXE 8  
GXE H2 H2  H  0 1 N N N -17.400 35.945 38.691 -0.457 -2.132 -0.005 H2 GXE 9  
GXE H3 H3  H  0 1 N N N -18.797 37.840 39.454 -2.919 -2.132 0.008  H3 GXE 10 
GXE H4 H4  H  0 1 N N N -19.153 38.301 41.863 -4.150 -0.000 0.012  H4 GXE 11 
GXE H5 H5  H  0 1 N N N -18.126 36.752 43.535 -2.919 2.132  0.004  H5 GXE 12 
GXE H6 H6  H  0 1 N N N -16.865 34.774 42.759 -0.457 2.132  -0.001 H6 GXE 13 
# 
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 
GXE C1 C2 DOUB Y N 1  
GXE C1 C  SING Y N 2  
GXE C2 C3 SING Y N 3  
GXE SE C  SING N N 4  
GXE C  C5 DOUB Y N 5  
GXE C3 C4 DOUB Y N 6  
GXE C5 C4 SING Y N 7  
GXE SE H1 SING N N 8  
GXE C1 H2 SING N N 9  
GXE C2 H3 SING N N 10 
GXE C3 H4 SING N N 11 
GXE C4 H5 SING N N 12 
GXE C5 H6 SING N N 13 
# 
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 
GXE InChI            InChI                1.03  InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H 
GXE InChIKey         InChI                1.03  WDODWFPDZYSKIA-UHFFFAOYSA-N              
GXE SMILES_CANONICAL CACTVS               3.385 "[SeH]c1ccccc1"                          
GXE SMILES           CACTVS               3.385 "[SeH]c1ccccc1"                          
GXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[SeH]"                        
GXE SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[SeH]"                        
# 
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 
GXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 benzeneselenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GXE "Create component" 2018-10-15 EBI  
GXE "Initial release"  2018-12-26 RCSB 
# 
