data_2XG # _chem_comp.id 2XG _chem_comp.name 3,4-difluorobenzenethiol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 F2 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 146.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2XG _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 4Q02 _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 2XG SAG SAG S 0 1 N N N -21.953 -1.807 -7.151 -2.967 -0.188 -0.032 SAG 2XG 1 2XG CAH CAH C 0 1 Y N N -23.134 1.719 -9.787 1.505 0.545 0.002 CAH 2XG 2 2XG FAI FAI F 0 1 N N N -23.489 2.750 -10.569 2.838 0.764 0.012 FAI 2XG 3 2XG CAJ CAJ C 0 1 Y N N -22.134 1.859 -8.875 1.016 -0.754 -0.003 CAJ 2XG 4 2XG FAK FAK F 0 1 N N N -21.475 3.019 -8.736 1.873 -1.798 0.002 FAK 2XG 5 2XG CAL CAL C 0 1 Y N N -21.783 0.782 -8.067 -0.348 -0.979 -0.013 CAL 2XG 6 2XG CAM CAM C 0 1 Y N N -22.476 -0.424 -8.203 -1.228 0.096 -0.018 CAM 2XG 7 2XG CAN CAN C 0 1 Y N N -23.483 -0.577 -9.122 -0.735 1.395 -0.013 CAN 2XG 8 2XG CAO CAO C 0 1 Y N N -23.844 0.503 -9.918 0.628 1.616 0.003 CAO 2XG 9 2XG H1 H1 H 0 1 N N N -21.006 -1.265 -6.443 -3.276 -0.239 1.277 H1 2XG 10 2XG H2 H2 H 0 1 N N N -20.986 0.877 -7.345 -0.729 -1.990 -0.017 H2 2XG 11 2XG H3 H3 H 0 1 N N N -23.989 -1.525 -9.225 -1.418 2.231 -0.017 H3 2XG 12 2XG H4 H4 H 0 1 N N N -24.655 0.415 -10.626 1.011 2.626 0.007 H4 2XG 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 2XG FAI CAH SING N N 1 2XG CAO CAH DOUB Y N 2 2XG CAO CAN SING Y N 3 2XG CAH CAJ SING Y N 4 2XG CAN CAM DOUB Y N 5 2XG CAJ FAK SING N N 6 2XG CAJ CAL DOUB Y N 7 2XG CAM CAL SING Y N 8 2XG CAM SAG SING N N 9 2XG SAG H1 SING N N 10 2XG CAL H2 SING N N 11 2XG CAN H3 SING N N 12 2XG CAO H4 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 2XG SMILES ACDLabs 12.01 "Fc1ccc(S)cc1F" 2XG InChI InChI 1.03 "InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" 2XG InChIKey InChI 1.03 BGVRHDQMTMPAEZ-UHFFFAOYSA-N 2XG SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(S)cc1F" 2XG SMILES CACTVS 3.385 "Fc1ccc(S)cc1F" 2XG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1S)F)F" 2XG SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1S)F)F" # 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 2XG "SYSTEMATIC NAME" ACDLabs 12.01 3,4-difluorobenzenethiol 2XG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,4-bis(fluoranyl)benzenethiol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2XG "Create component" 2014-04-04 RCSB 2XG "Initial release" 2014-09-10 RCSB #