data_HS7 # _chem_comp.id HS7 _chem_comp.name "N-oxo-2-(phenylsulfonylamino)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(2-nitroso-2-oxoethyl)benzenesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 228.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HS7 _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 3F1A _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 HS7 O3 O3 O 0 1 N N N -3.228 -2.873 -4.042 3.348 -0.447 -0.961 O3 HS7 1 HS7 C7 C7 C 0 1 N N N -2.072 -2.971 -4.441 2.943 0.362 -0.160 C7 HS7 2 HS7 N2 N2 N 0 1 N N N -1.625 -2.274 -5.477 3.767 1.322 0.305 N2 HS7 3 HS7 O4 O4 O 0 1 N N N -2.516 -1.425 -6.122 4.921 1.373 -0.083 O4 HS7 4 HS7 C8 C8 C 0 1 N N N -1.077 -3.884 -3.768 1.513 0.303 0.314 C8 HS7 5 HS7 N1 N1 N 0 1 N N N -1.560 -5.249 -3.780 0.829 -0.816 -0.338 N1 HS7 6 HS7 S1 S1 S 0 1 N N N -1.369 -6.188 -5.064 -0.621 -1.357 0.252 S1 HS7 7 HS7 O1 O1 O 0 1 N N N -0.167 -5.805 -5.760 -1.036 -2.411 -0.606 O1 HS7 8 HS7 O2 O2 O 0 1 N N N -1.321 -7.546 -4.601 -0.449 -1.518 1.654 O2 HS7 9 HS7 C3 C3 C 0 1 Y N N -2.615 -6.023 -6.066 -1.789 -0.055 0.041 C3 HS7 10 HS7 C1 C1 C 0 1 Y N N -2.458 -5.410 -7.315 -2.528 0.029 -1.125 C1 HS7 11 HS7 C6 C6 C 0 1 Y N N -3.877 -6.505 -5.708 -1.970 0.881 1.042 C6 HS7 12 HS7 C5 C5 C 0 1 Y N N -4.965 -6.379 -6.577 -2.886 1.903 0.876 C5 HS7 13 HS7 C4 C4 C 0 1 Y N N -4.791 -5.773 -7.821 -3.620 1.990 -0.292 C4 HS7 14 HS7 C2 C2 C 0 1 Y N N -3.537 -5.287 -8.189 -3.444 1.051 -1.291 C2 HS7 15 HS7 H8 H8 H 0 1 N N N -0.119 -3.835 -4.306 1.495 0.160 1.395 H8 HS7 16 HS7 H8A H8A H 0 1 N N N -0.942 -3.561 -2.725 1.008 1.235 0.062 H8A HS7 17 HS7 HN1 HN1 H 0 1 N N N -1.083 -5.712 -3.033 1.225 -1.241 -1.115 HN1 HS7 18 HS7 H1 H1 H 0 1 N N N -1.490 -5.028 -7.605 -2.389 -0.704 -1.905 H1 HS7 19 HS7 H6 H6 H 0 1 N N N -4.014 -6.981 -4.748 -1.396 0.813 1.955 H6 HS7 20 HS7 H5 H5 H 0 1 N N N -5.937 -6.750 -6.286 -3.028 2.633 1.659 H5 HS7 21 HS7 H4 H4 H 0 1 N N N -5.627 -5.680 -8.499 -4.336 2.788 -0.421 H4 HS7 22 HS7 H2 H2 H 0 1 N N N -3.402 -4.815 -9.151 -4.021 1.116 -2.201 H2 HS7 23 # # 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 HS7 O3 C7 DOUB N N 1 HS7 C7 N2 SING N N 2 HS7 C7 C8 SING N N 3 HS7 N2 O4 DOUB N N 4 HS7 C8 N1 SING N N 5 HS7 N1 S1 SING N N 6 HS7 S1 O1 DOUB N N 7 HS7 S1 O2 DOUB N N 8 HS7 S1 C3 SING N N 9 HS7 C3 C1 DOUB Y N 10 HS7 C3 C6 SING Y N 11 HS7 C1 C2 SING Y N 12 HS7 C6 C5 DOUB Y N 13 HS7 C5 C4 SING Y N 14 HS7 C4 C2 DOUB Y N 15 HS7 C8 H8 SING N N 16 HS7 C8 H8A SING N N 17 HS7 N1 HN1 SING N N 18 HS7 C1 H1 SING N N 19 HS7 C6 H6 SING N N 20 HS7 C5 H5 SING N N 21 HS7 C4 H4 SING N N 22 HS7 C2 H2 SING N N 23 # # 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 HS7 SMILES ACDLabs 10.04 "O=S(=O)(NCC(=O)N=O)c1ccccc1" HS7 SMILES_CANONICAL CACTVS 3.341 "O=NC(=O)CN[S](=O)(=O)c1ccccc1" HS7 SMILES CACTVS 3.341 "O=NC(=O)CN[S](=O)(=O)c1ccccc1" HS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)S(=O)(=O)NCC(=O)N=O" HS7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)S(=O)(=O)NCC(=O)N=O" HS7 InChI InChI 1.03 "InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2" HS7 InChIKey InChI 1.03 LBEMJFIVKDOIBO-UHFFFAOYSA-N # # 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 HS7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-oxo-N~2~-(phenylsulfonyl)glycinamide" HS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-oxo-2-(phenylsulfonylamino)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HS7 "Create component" 2008-11-04 PDBJ HS7 "Modify aromatic_flag" 2011-06-04 RCSB HS7 "Modify descriptor" 2011-06-04 RCSB HS7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HS7 _pdbx_chem_comp_synonyms.name "N-(2-nitroso-2-oxoethyl)benzenesulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##