data_8U3 # _chem_comp.id 8U3 _chem_comp.name "N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 F2 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-26 _chem_comp.pdbx_modified_date 2018-07-20 _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 207.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8U3 _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 5YE8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8U3 C1 C1 C 0 1 N N N 10.431 -40.305 26.062 -2.416 -1.164 1.366 C1 8U3 1 8U3 S2 S1 S 0 1 N N N 9.562 -38.786 25.776 -2.483 0.163 0.132 S2 8U3 2 8U3 N3 N1 N 0 1 N N N 9.091 -38.167 27.212 -1.346 -0.263 -0.995 N3 8U3 3 8U3 C4 C2 C 0 1 Y N N 9.953 -37.407 28.046 0.003 -0.333 -0.634 C4 8U3 4 8U3 C5 C3 C 0 1 Y N N 10.480 -36.195 27.632 0.735 0.832 -0.451 C5 8U3 5 8U3 C6 C4 C 0 1 Y N N 11.291 -35.479 28.502 2.069 0.760 -0.094 C6 8U3 6 8U3 F7 F1 F 0 1 N N N 11.816 -34.315 28.122 2.783 1.893 0.084 F7 8U3 7 8U3 C8 C5 C 0 1 Y N N 11.553 -35.953 29.780 2.675 -0.475 0.080 C8 8U3 8 8U3 F9 F2 F 0 1 N N N 12.330 -35.248 30.614 3.978 -0.544 0.429 F9 8U3 9 8U3 C10 C6 C 0 1 Y N N 11.021 -37.161 30.191 1.945 -1.637 -0.102 C10 8U3 10 8U3 C11 C7 C 0 1 Y N N 10.219 -37.878 29.325 0.611 -1.569 -0.454 C11 8U3 11 8U3 O12 O1 O 0 1 N N N 8.411 -38.972 24.956 -3.713 0.121 -0.579 O12 8U3 12 8U3 O13 O2 O 0 1 N N N 10.390 -37.809 25.102 -1.995 1.379 0.680 O13 8U3 13 8U3 H1 H1 H 0 1 N N N 11.308 -40.112 26.697 -1.446 -1.150 1.863 H1 8U3 14 8U3 H2 H2 H 0 1 N N N 9.764 -41.020 26.566 -3.204 -1.015 2.104 H2 8U3 15 8U3 H3 H3 H 0 1 N N N 10.760 -40.726 25.100 -2.557 -2.126 0.874 H3 8U3 16 8U3 H4 H4 H 0 1 N N N 8.308 -37.577 27.014 -1.616 -0.463 -1.905 H4 8U3 17 8U3 H5 H5 H 0 1 N N N 10.263 -35.812 26.646 0.263 1.794 -0.587 H5 8U3 18 8U3 H6 H6 H 0 1 N N N 11.231 -37.540 31.180 2.418 -2.598 0.034 H6 8U3 19 8U3 H7 H7 H 0 1 N N N 9.793 -38.817 29.647 0.041 -2.476 -0.591 H7 8U3 20 # 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 8U3 O12 S2 DOUB N N 1 8U3 O13 S2 DOUB N N 2 8U3 S2 C1 SING N N 3 8U3 S2 N3 SING N N 4 8U3 N3 C4 SING N N 5 8U3 C5 C4 DOUB Y N 6 8U3 C5 C6 SING Y N 7 8U3 C4 C11 SING Y N 8 8U3 F7 C6 SING N N 9 8U3 C6 C8 DOUB Y N 10 8U3 C11 C10 DOUB Y N 11 8U3 C8 C10 SING Y N 12 8U3 C8 F9 SING N N 13 8U3 C1 H1 SING N N 14 8U3 C1 H2 SING N N 15 8U3 C1 H3 SING N N 16 8U3 N3 H4 SING N N 17 8U3 C5 H5 SING N N 18 8U3 C10 H6 SING N N 19 8U3 C11 H7 SING N N 20 # 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 8U3 InChI InChI 1.03 "InChI=1S/C7H7F2NO2S/c1-13(11,12)10-5-2-3-6(8)7(9)4-5/h2-4,10H,1H3" 8U3 InChIKey InChI 1.03 CRLGPRNTBCRIBM-UHFFFAOYSA-N 8U3 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(F)c(F)c1" 8U3 SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(F)c(F)c1" 8U3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(c(c1)F)F" 8U3 SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(c(c1)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 8U3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3,4-bis(fluoranyl)phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8U3 "Create component" 2017-09-26 PDBJ 8U3 "Initial release" 2018-07-25 RCSB #