data_7Y3 # _chem_comp.id 7Y3 _chem_comp.name "1-(5-bromanylthiophen-2-yl)sulfonylpyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Br N2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-08 _chem_comp.pdbx_modified_date 2018-01-19 _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 293.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Y3 _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 5X3R _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 7Y3 BR1 BR1 BR 0 0 N N N -0.054 -9.317 10.810 -3.848 -0.445 -0.019 BR1 7Y3 1 7Y3 S2 S1 S 0 1 Y N N 0.818 -8.242 7.983 -0.824 0.185 -0.999 S2 7Y3 2 7Y3 C3 C1 C 0 1 Y N N 0.093 -7.816 9.495 -2.053 0.081 0.255 C3 7Y3 3 7Y3 C4 C2 C 0 1 Y N N -0.395 -6.549 9.692 -1.524 0.430 1.430 C4 7Y3 4 7Y3 C5 C3 C 0 1 Y N N -0.106 -5.799 8.578 -0.185 0.779 1.386 C5 7Y3 5 7Y3 C6 C4 C 0 1 Y N N 0.513 -6.567 7.616 0.374 0.713 0.176 C6 7Y3 6 7Y3 S7 S2 S 0 1 N N N 1.045 -5.995 6.149 2.054 1.095 -0.189 S7 7Y3 7 7Y3 O8 O1 O 0 1 N N N 0.183 -4.919 5.766 2.099 1.434 -1.568 O8 7Y3 8 7Y3 O9 O2 O 0 1 N N N 1.145 -7.082 5.226 2.500 1.967 0.841 O9 7Y3 9 7Y3 N10 N1 N 0 1 Y N N 2.568 -5.328 6.441 2.923 -0.306 -0.024 N10 7Y3 10 7Y3 C12 C5 C 0 1 Y N N 2.803 -4.045 6.894 3.164 -1.209 -0.996 C12 7Y3 11 7Y3 C13 C6 C 0 1 Y N N 4.218 -3.901 7.051 3.906 -2.205 -0.459 C13 7Y3 12 7Y3 C14 C7 C 0 1 Y N N 4.770 -5.169 6.719 4.126 -1.899 0.888 C14 7Y3 13 7Y3 N11 N2 N 0 1 Y N N 3.786 -6.051 6.359 3.542 -0.758 1.149 N11 7Y3 14 7Y3 H1 H1 H 0 1 N N N -0.917 -6.201 10.571 -2.097 0.440 2.345 H1 7Y3 15 7Y3 H2 H2 H 0 1 N N N -0.333 -4.749 8.471 0.366 1.081 2.264 H2 7Y3 16 7Y3 H3 H3 H 0 1 N N N 2.057 -3.290 7.093 2.824 -1.149 -2.020 H3 7Y3 17 7Y3 H4 H4 H 0 1 N N N 4.754 -3.015 7.357 4.265 -3.081 -0.978 H4 7Y3 18 7Y3 H5 H5 H 0 1 N N N 5.824 -5.405 6.747 4.686 -2.499 1.590 H5 7Y3 19 # 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 7Y3 O9 S7 DOUB N N 1 7Y3 O8 S7 DOUB N N 2 7Y3 S7 N10 SING N N 3 7Y3 S7 C6 SING N N 4 7Y3 N11 N10 SING Y N 5 7Y3 N11 C14 DOUB Y N 6 7Y3 N10 C12 SING Y N 7 7Y3 C14 C13 SING Y N 8 7Y3 C12 C13 DOUB Y N 9 7Y3 C6 S2 SING Y N 10 7Y3 C6 C5 DOUB Y N 11 7Y3 S2 C3 SING Y N 12 7Y3 C5 C4 SING Y N 13 7Y3 C3 C4 DOUB Y N 14 7Y3 C3 BR1 SING N N 15 7Y3 C4 H1 SING N N 16 7Y3 C5 H2 SING N N 17 7Y3 C12 H3 SING N N 18 7Y3 C13 H4 SING N N 19 7Y3 C14 H5 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 7Y3 InChI InChI 1.03 "InChI=1S/C7H5BrN2O2S2/c8-6-2-3-7(13-6)14(11,12)10-5-1-4-9-10/h1-5H" 7Y3 InChIKey InChI 1.03 MLRBBGFHILYDBK-UHFFFAOYSA-N 7Y3 SMILES_CANONICAL CACTVS 3.385 "Brc1sc(cc1)[S](=O)(=O)n2cccn2" 7Y3 SMILES CACTVS 3.385 "Brc1sc(cc1)[S](=O)(=O)n2cccn2" 7Y3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)S(=O)(=O)c2ccc(s2)Br" 7Y3 SMILES "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)S(=O)(=O)c2ccc(s2)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 7Y3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-bromanylthiophen-2-yl)sulfonylpyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Y3 "Create component" 2017-02-08 PDBJ 7Y3 "Initial release" 2018-01-24 RCSB #