data_2XE # _chem_comp.id 2XE _chem_comp.name 4-bromobenzenethiol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Br S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 189.073 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XE _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 4Q03 _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 2XE SAH SAH S 0 1 N N N 21.885 39.194 98.399 3.979 -0.000 -0.025 SAH 2XE 1 2XE CAI CAI C 0 1 Y N N 22.913 42.871 101.106 -0.551 0.000 -0.008 CAI 2XE 2 2XE BR BR BR 0 0 N N N 23.198 44.226 102.082 -2.442 -0.000 0.006 BR 2XE 3 2XE CAK CAK C 0 1 Y N N 21.816 42.869 100.219 0.140 1.199 -0.011 CAK 2XE 4 2XE CAL CAL C 0 1 Y N N 21.542 41.772 99.411 1.520 1.203 -0.016 CAL 2XE 5 2XE CAM CAM C 0 1 Y N N 22.330 40.628 99.456 2.217 -0.000 -0.018 CAM 2XE 6 2XE CAN CAN C 0 1 Y N N 23.409 40.607 100.321 1.520 -1.203 -0.016 CAN 2XE 7 2XE CAO CAO C 0 1 Y N N 23.704 41.734 101.149 0.140 -1.199 -0.011 CAO 2XE 8 2XE H1 H1 H 0 1 N N N 22.817 38.338 98.698 4.286 0.000 1.284 H1 2XE 9 2XE H2 H2 H 0 1 N N N 21.176 43.738 100.167 -0.402 2.134 -0.009 H2 2XE 10 2XE H3 H3 H 0 1 N N N 20.700 41.809 98.735 2.059 2.139 -0.018 H3 2XE 11 2XE H4 H4 H 0 1 N N N 24.036 39.729 100.371 2.059 -2.139 -0.018 H4 2XE 12 2XE H5 H5 H 0 1 N N N 24.553 41.699 101.816 -0.402 -2.134 -0.004 H5 2XE 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 2XE SAH CAM SING N N 1 2XE CAL CAM DOUB Y N 2 2XE CAL CAK SING Y N 3 2XE CAM CAN SING Y N 4 2XE CAK CAI DOUB Y N 5 2XE CAN CAO DOUB Y N 6 2XE CAI CAO SING Y N 7 2XE CAI BR SING N N 8 2XE SAH H1 SING N N 9 2XE CAK H2 SING N N 10 2XE CAL H3 SING N N 11 2XE CAN H4 SING N N 12 2XE CAO H5 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 2XE SMILES ACDLabs 12.01 "Brc1ccc(S)cc1" 2XE InChI InChI 1.03 "InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H" 2XE InChIKey InChI 1.03 FTBCOQFMQSTCQQ-UHFFFAOYSA-N 2XE SMILES_CANONICAL CACTVS 3.385 "Sc1ccc(Br)cc1" 2XE SMILES CACTVS 3.385 "Sc1ccc(Br)cc1" 2XE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1S)Br" 2XE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1S)Br" # 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 2XE "SYSTEMATIC NAME" ACDLabs 12.01 4-bromobenzenethiol 2XE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-bromanylbenzenethiol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XE "Create component" 2014-04-04 RCSB 2XE "Initial release" 2014-09-10 RCSB #