data_P9E # _chem_comp.id P9E _chem_comp.name "2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-18 _chem_comp.pdbx_modified_date 2020-06-26 _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 230.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P9E _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 6YQT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P9E C1 C1 C 0 1 Y N N -5.570 2.458 16.136 -1.357 -0.212 0.055 C1 P9E 1 P9E C2 C2 C 0 1 Y N N -4.257 2.667 15.732 -0.361 0.745 0.063 C2 P9E 2 P9E C3 C3 C 0 1 Y N N -3.963 3.897 15.157 0.970 0.357 0.031 C3 P9E 3 P9E C4 C4 C 0 1 Y N N -4.957 4.843 15.006 1.300 -0.998 -0.010 C4 P9E 4 P9E C5 C5 C 0 1 Y N N -6.270 4.658 15.389 0.294 -1.951 -0.018 C5 P9E 5 P9E C6 C6 C 0 1 Y N N -6.554 3.432 15.965 -1.029 -1.557 0.021 C6 P9E 6 P9E C7 C7 C 0 1 N N N -3.076 5.648 14.252 3.171 0.158 -0.011 C7 P9E 7 P9E N1 N1 N 0 1 N N N -2.769 4.444 14.656 2.172 1.061 0.029 N1 P9E 8 P9E S1 S1 S 0 1 N N N -2.070 6.846 13.572 4.842 0.531 -0.029 S1 P9E 9 P9E O1 O1 O 0 1 N N N -4.393 5.967 14.426 2.653 -1.081 -0.035 O1 P9E 10 P9E S2 S2 S 0 1 N N N -6.013 0.936 16.908 -3.048 0.279 0.097 S2 P9E 11 P9E O2 O2 O 0 1 N N N -7.442 0.843 16.802 -3.773 -0.823 0.625 O2 P9E 12 P9E O3 O3 O 0 1 N N N -5.447 0.962 18.226 -3.075 1.577 0.675 O3 P9E 13 P9E N2 N2 N 0 1 N N N -5.385 -0.321 16.101 -3.546 0.457 -1.473 N2 P9E 14 P9E H1 H1 H 0 1 N N N -3.500 1.908 15.859 -0.618 1.794 0.094 H1 P9E 15 P9E H2 H2 H 0 1 N N N -7.024 5.418 15.249 0.544 -3.001 -0.049 H2 P9E 16 P9E H3 H3 H 0 1 N N N -7.563 3.224 16.290 -1.812 -2.300 0.015 H3 P9E 17 P9E H4 H4 H 0 1 N N N -1.872 4.004 14.617 2.272 2.026 0.052 H4 P9E 18 P9E H5 H5 H 0 1 N N N -5.647 -1.173 16.554 -2.925 0.292 -2.200 H5 P9E 19 P9E H6 H6 H 0 1 N N N -5.732 -0.322 15.163 -4.457 0.726 -1.665 H6 P9E 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 P9E S1 C7 DOUB N N 1 P9E C7 O1 SING N N 2 P9E C7 N1 SING N N 3 P9E O1 C4 SING N N 4 P9E N1 C3 SING N N 5 P9E C4 C3 DOUB Y N 6 P9E C4 C5 SING Y N 7 P9E C3 C2 SING Y N 8 P9E C5 C6 DOUB Y N 9 P9E C2 C1 DOUB Y N 10 P9E C6 C1 SING Y N 11 P9E N2 S2 SING N N 12 P9E C1 S2 SING N N 13 P9E O2 S2 DOUB N N 14 P9E S2 O3 DOUB N N 15 P9E C2 H1 SING N N 16 P9E C5 H2 SING N N 17 P9E C6 H3 SING N N 18 P9E N1 H4 SING N N 19 P9E N2 H5 SING N N 20 P9E N2 H6 SING N N 21 # # 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 P9E InChI InChI 1.03 "InChI=1S/C7H6N2O3S2/c8-14(10,11)4-1-2-6-5(3-4)9-7(13)12-6/h1-3H,(H,9,13)(H2,8,10,11)" P9E InChIKey InChI 1.03 SCMGHROIQYCXRC-UHFFFAOYSA-N P9E SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc2OC(=S)Nc2c1" P9E SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc2OC(=S)Nc2c1" P9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1S(=O)(=O)N)NC(=S)O2" P9E SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1S(=O)(=O)N)NC(=S)O2" # _pdbx_chem_comp_identifier.comp_id P9E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P9E "Create component" 2020-04-18 PDBE P9E "Initial release" 2020-07-01 RCSB ##