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 #