data_IEJ # _chem_comp.id IEJ _chem_comp.name O-TOLUENESULFONAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 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 2014-11-14 _chem_comp.pdbx_modified_date 2014-12-19 _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 171.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IEJ _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 4D6R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 IEJ OAB OAB O 0 1 N N N -7.688 14.393 26.648 -1.845 -1.594 -0.089 OAB IEJ 1 IEJ SAD SAD S 0 1 N N N -6.504 15.195 26.739 -1.441 -0.232 -0.100 SAD IEJ 2 IEJ OAE OAE O 0 1 N N N -5.472 14.743 27.614 -1.804 0.679 -1.128 OAE IEJ 3 IEJ NAC NAC N 0 1 N N N -5.873 15.318 25.239 -1.979 0.428 1.321 NAC IEJ 4 IEJ CAG CAG C 0 1 Y N N -6.921 16.766 27.109 0.320 -0.235 -0.038 CAG IEJ 5 IEJ CAF CAF C 0 1 Y N N -6.022 17.836 27.251 1.013 0.961 -0.006 CAF IEJ 6 IEJ CAH CAH C 0 1 Y N N -8.287 17.057 27.295 1.009 -1.433 -0.017 CAH IEJ 7 IEJ CAK CAK C 0 1 Y N N -8.738 18.327 27.601 2.391 -1.436 0.031 CAK IEJ 8 IEJ CAJ CAJ C 0 1 Y N N -7.824 19.368 27.735 3.083 -0.240 0.057 CAJ IEJ 9 IEJ C C C 0 1 N N N -4.547 17.680 27.086 0.262 2.268 -0.022 C IEJ 10 IEJ CAI CAI C 0 1 Y N N -6.474 19.122 27.561 2.395 0.958 0.042 CAI IEJ 11 IEJ HAC1 HAC1 H 0 0 N N N -5.043 15.874 25.271 -2.546 -0.092 1.912 HAC1 IEJ 12 IEJ HAC2 HAC2 H 0 0 N N N -5.650 14.406 24.895 -1.728 1.333 1.561 HAC2 IEJ 13 IEJ HAH HAH H 0 1 N N N -9.008 16.259 27.195 0.468 -2.368 -0.038 HAH IEJ 14 IEJ HAI HAI H 0 1 N N N -5.764 19.929 27.665 2.936 1.893 0.068 HAI IEJ 15 IEJ HC1 HC1 H 0 1 N N N -4.275 17.853 26.034 0.046 2.575 1.001 HC1 IEJ 16 IEJ HC2 HC2 H 0 1 N N N -4.028 18.410 27.724 0.870 3.030 -0.510 HC2 IEJ 17 IEJ HC3 HC3 H 0 1 N N N -4.251 16.662 27.379 -0.672 2.143 -0.569 HC3 IEJ 18 IEJ HAK HAK H 0 1 N N N -9.794 18.511 27.735 2.928 -2.372 0.048 HAK IEJ 19 IEJ HAJ HAJ H 0 1 N N N -8.167 20.364 27.974 4.163 -0.242 0.095 HAJ IEJ 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 IEJ OAB SAD DOUB N N 1 IEJ SAD OAE DOUB N N 2 IEJ SAD NAC SING N N 3 IEJ SAD CAG SING N N 4 IEJ CAG CAF SING Y N 5 IEJ CAG CAH DOUB Y N 6 IEJ CAF CAI DOUB Y N 7 IEJ CAF C SING N N 8 IEJ CAH CAK SING Y N 9 IEJ CAK CAJ DOUB Y N 10 IEJ CAJ CAI SING Y N 11 IEJ NAC HAC1 SING N N 12 IEJ NAC HAC2 SING N N 13 IEJ CAH HAH SING N N 14 IEJ CAI HAI SING N N 15 IEJ C HC1 SING N N 16 IEJ C HC2 SING N N 17 IEJ C HC3 SING N N 18 IEJ CAK HAK SING N N 19 IEJ CAJ HAJ 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 IEJ SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccccc1C" IEJ InChI InChI 1.03 "InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)" IEJ InChIKey InChI 1.03 YCMLQMDWSXFTIF-UHFFFAOYSA-N IEJ SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1[S](N)(=O)=O" IEJ SMILES CACTVS 3.385 "Cc1ccccc1[S](N)(=O)=O" IEJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccccc1S(=O)(=O)N" IEJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccccc1S(=O)(=O)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 IEJ "SYSTEMATIC NAME" ACDLabs 12.01 2-methylbenzenesulfonamide IEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-methylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IEJ "Create component" 2014-11-14 EBI IEJ "Initial release" 2014-12-24 RCSB #