data_4NZ # _chem_comp.id 4NZ _chem_comp.name 4-nitrobenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 202.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4NZ _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 3M8T _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 4NZ S S S 0 1 N N N 4.225 10.331 -1.014 -2.542 -0.000 0.095 S 4NZ 1 4NZ C1 C1 C 0 1 Y N N 7.695 12.230 0.978 1.984 -0.000 0.007 C1 4NZ 2 4NZ N1 N1 N 0 1 N N N 4.373 8.737 -0.914 -3.062 0.002 -1.476 N1 4NZ 3 4NZ O1 O1 O 0 1 N N N 3.016 10.900 -0.432 -2.932 1.249 0.649 O1 4NZ 4 4NZ C2 C2 C 0 1 Y N N 7.656 10.848 0.833 1.293 1.197 0.021 C2 4NZ 5 4NZ O2 O2 O 0 1 N N N 4.400 10.752 -2.379 -2.932 -1.250 0.646 O2 4NZ 6 4NZ C3 C3 C 0 1 Y N N 6.563 10.256 0.194 -0.089 1.197 0.049 C3 4NZ 7 4NZ C4 C4 C 0 1 Y N N 5.506 11.024 -0.260 -0.780 -0.000 0.061 C4 4NZ 8 4NZ C5 C5 C 0 1 Y N N 5.559 12.410 -0.128 -0.089 -1.197 0.047 C5 4NZ 9 4NZ C6 C6 C 0 1 Y N N 6.658 13.017 0.476 1.293 -1.197 0.020 C6 4NZ 10 4NZ N7 N7 N 1 1 N N N 8.743 12.872 1.645 3.464 0.000 -0.029 N7 4NZ 11 4NZ O12 O12 O 0 1 N N N 9.548 12.220 2.273 4.073 1.055 -0.045 O12 4NZ 12 4NZ O13 O13 O -1 1 N N N 8.803 14.101 1.620 4.073 -1.055 -0.041 O13 4NZ 13 4NZ HN1 HN1 H 0 1 N N N 5.232 8.454 -1.341 -2.418 0.002 -2.201 HN1 4NZ 14 4NZ HN1A HN1A H 0 0 N N N 4.373 8.462 0.047 -4.012 0.002 -1.673 HN1A 4NZ 15 4NZ H2 H2 H 0 1 N N N 8.463 10.237 1.211 1.833 2.132 0.012 H2 4NZ 16 4NZ H3 H3 H 0 1 N N N 6.543 9.185 0.053 -0.629 2.132 0.061 H3 4NZ 17 4NZ H5 H5 H 0 1 N N N 4.744 13.017 -0.496 -0.629 -2.132 0.056 H5 4NZ 18 4NZ H6 H6 H 0 1 N N N 6.707 14.093 0.555 1.833 -2.132 0.009 H6 4NZ 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 4NZ S N1 SING N N 1 4NZ S O1 DOUB N N 2 4NZ S O2 DOUB N N 3 4NZ S C4 SING N N 4 4NZ C1 C2 DOUB Y N 5 4NZ C1 C6 SING Y N 6 4NZ C1 N7 SING N N 7 4NZ C2 C3 SING Y N 8 4NZ C3 C4 DOUB Y N 9 4NZ C4 C5 SING Y N 10 4NZ C5 C6 DOUB Y N 11 4NZ N7 O12 DOUB N N 12 4NZ N7 O13 SING N N 13 4NZ N1 HN1 SING N N 14 4NZ N1 HN1A SING N N 15 4NZ C2 H2 SING N N 16 4NZ C3 H3 SING N N 17 4NZ C5 H5 SING N N 18 4NZ C6 H6 SING N N 19 # 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 4NZ SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc([N+]([O-])=O)cc1" 4NZ SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O" 4NZ SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O" 4NZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N" 4NZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N" 4NZ InChI InChI 1.03 "InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)" 4NZ InChIKey InChI 1.03 QWKKYJLAUWFPDB-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 4NZ "SYSTEMATIC NAME" ACDLabs 12.01 4-nitrobenzenesulfonamide 4NZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 4-nitrobenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4NZ "Create component" 2010-04-01 PDBJ 4NZ "Modify aromatic_flag" 2011-06-04 RCSB 4NZ "Modify descriptor" 2011-06-04 RCSB #