data_M4S # _chem_comp.id M4S _chem_comp.name 4-methoxybenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-28 _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 187.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4S _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 3LKA _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 M4S C1 C1 C 0 1 Y N N 2.527 -5.567 7.656 -0.140 -1.324 0.027 C1 M4S 1 M4S N1 N1 N 0 1 N N N 2.550 -5.190 4.166 2.720 0.150 -1.470 N1 M4S 2 M4S O1 O1 O 0 1 N N N 5.431 -6.235 9.766 -3.667 -0.433 -0.044 O1 M4S 3 M4S S1 S1 S 0 1 N N N 1.913 -6.075 5.175 2.195 0.086 0.100 S1 M4S 4 M4S C2 C2 C 0 1 Y N N 3.388 -5.613 8.741 -1.516 -1.448 -0.007 C2 M4S 5 M4S O2 O2 O 0 1 N N N 1.893 -7.475 4.660 2.693 -1.130 0.640 O2 M4S 6 M4S C3 C3 C 0 1 Y N N 4.640 -6.208 8.644 -2.314 -0.313 -0.011 C3 M4S 7 M4S O3 O3 O 0 1 N N N 0.500 -5.678 5.441 2.472 1.359 0.667 O3 M4S 8 M4S C4 C4 C 0 1 Y N N 5.064 -6.745 7.425 -1.728 0.944 0.020 C4 M4S 9 M4S C5 C5 C 0 1 Y N N 2.919 -6.119 6.437 0.441 -0.069 0.057 C5 M4S 10 M4S C6 C6 C 0 1 N N N 6.649 -6.973 9.783 -4.426 0.778 -0.046 C6 M4S 11 M4S C7 C7 C 0 1 Y N N 4.190 -6.708 6.327 -0.352 1.063 0.053 C7 M4S 12 M4S H1 H1 H 0 1 N N N 1.556 -5.105 7.754 0.481 -2.207 0.034 H1 M4S 13 M4S HN1 HN1 H 0 1 N N N 2.565 -4.250 4.508 2.081 0.101 -2.197 HN1 M4S 14 M4S HN1A HN1A H 0 0 N N N 3.486 -5.498 3.996 3.668 0.236 -1.661 HN1A M4S 15 M4S H2 H2 H 0 1 N N N 3.080 -5.178 9.680 -1.969 -2.428 -0.031 H2 M4S 16 M4S H4 H4 H 0 1 N N N 6.047 -7.181 7.330 -2.347 1.829 0.016 H4 M4S 17 M4S H6 H6 H 0 1 N N N 7.129 -6.866 10.767 -4.205 1.347 0.857 H6 M4S 18 M4S H6A H6A H 0 1 N N N 6.437 -8.035 9.592 -4.162 1.370 -0.922 H6A M4S 19 M4S H6B H6B H 0 1 N N N 7.322 -6.588 9.003 -5.489 0.540 -0.074 H6B M4S 20 M4S H7 H7 H 0 1 N N N 4.499 -7.138 5.385 0.104 2.042 0.076 H7 M4S 21 # 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 M4S C1 C2 DOUB Y N 1 M4S C1 C5 SING Y N 2 M4S N1 S1 SING N N 3 M4S O1 C3 SING N N 4 M4S O1 C6 SING N N 5 M4S S1 O2 DOUB N N 6 M4S S1 O3 DOUB N N 7 M4S S1 C5 SING N N 8 M4S C2 C3 SING Y N 9 M4S C3 C4 DOUB Y N 10 M4S C4 C7 SING Y N 11 M4S C5 C7 DOUB Y N 12 M4S C1 H1 SING N N 13 M4S N1 HN1 SING N N 14 M4S N1 HN1A SING N N 15 M4S C2 H2 SING N N 16 M4S C4 H4 SING N N 17 M4S C6 H6 SING N N 18 M4S C6 H6A SING N N 19 M4S C6 H6B SING N N 20 M4S C7 H7 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 M4S SMILES_CANONICAL CACTVS 3.352 "COc1ccc(cc1)[S](N)(=O)=O" M4S SMILES CACTVS 3.352 "COc1ccc(cc1)[S](N)(=O)=O" M4S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)S(=O)(=O)N" M4S SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)S(=O)(=O)N" M4S InChI InChI 1.03 "InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)" M4S InChIKey InChI 1.03 MSFQEZBRFPAFEX-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 M4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 4-methoxybenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M4S "Create component" 2010-01-28 RCSB M4S "Modify aromatic_flag" 2011-06-04 RCSB M4S "Modify descriptor" 2011-06-04 RCSB #