data_4MB # _chem_comp.id 4MB _chem_comp.name "4-[(METHYLSULFONYL)AMINO]BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-21 _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 215.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4MB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2HDS _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 4MB C3 C3 C 0 1 Y N N 27.390 9.142 20.184 0.236 1.089 -0.533 C3 4MB 1 4MB C5 C5 C 0 1 Y N N 29.265 10.348 21.053 2.303 -0.050 -0.110 C5 4MB 2 4MB N1 N1 N 0 1 N N N 25.657 10.209 18.964 -1.759 -0.185 -0.979 N1 4MB 3 4MB C2 C2 C 0 1 Y N N 26.858 10.281 19.660 -0.401 -0.140 -0.688 C2 4MB 4 4MB C4 C4 C 0 1 Y N N 28.612 9.176 20.846 1.575 1.137 -0.241 C4 4MB 5 4MB C6 C6 C 0 1 N N N 30.554 10.458 21.780 3.744 -0.003 0.198 C6 4MB 6 4MB C9 C9 C 0 1 Y N N 28.715 11.538 20.523 1.662 -1.282 -0.272 C9 4MB 7 4MB C12 C12 C 0 1 N N N 24.178 12.127 20.094 -2.589 -1.214 1.399 C12 4MB 8 4MB C10 C10 C 0 1 Y N N 27.535 11.498 19.796 0.322 -1.323 -0.559 C10 4MB 9 4MB O7 O7 O 0 1 N N N 31.189 9.381 22.013 4.375 -1.035 0.312 O7 4MB 10 4MB O8 O8 O 0 1 N N N 31.012 11.581 22.126 4.360 1.185 0.354 O8 4MB 11 4MB S11 S11 S 0 1 N N N 24.695 11.438 18.599 -2.871 0.126 0.209 S11 4MB 12 4MB O14 O14 O 0 1 N N N 25.420 12.465 17.924 -4.109 -0.028 -0.470 O14 4MB 13 4MB O13 O13 O 0 1 N N N 23.557 10.878 17.900 -2.441 1.380 0.722 O13 4MB 14 4MB H3 H3 H 0 1 N N N 26.859 8.207 20.085 -0.327 2.005 -0.635 H3 4MB 15 4MB HN1 HN1 H 0 1 N N N 25.086 9.608 19.523 -2.057 -0.398 -1.877 HN1 4MB 16 4MB H4 H4 H 0 1 N N N 29.049 8.255 21.202 2.067 2.090 -0.116 H4 4MB 17 4MB H9 H9 H 0 1 N N N 29.216 12.481 20.685 2.221 -2.201 -0.172 H9 4MB 18 4MB H121 1H12 H 0 0 N N N 23.211 12.631 19.950 -2.657 -2.174 0.887 H121 4MB 19 4MB H122 2H12 H 0 0 N N N 24.925 12.857 20.439 -1.598 -1.106 1.840 H122 4MB 20 4MB H123 3H12 H 0 0 N N N 24.068 11.332 20.846 -3.344 -1.167 2.184 H123 4MB 21 4MB H10 H10 H 0 1 N N N 27.143 12.395 19.340 -0.175 -2.274 -0.684 H10 4MB 22 4MB HO8 HO8 H 0 1 N N N 31.851 11.463 22.556 5.305 1.217 0.557 HO8 4MB 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 4MB C3 C2 SING Y N 1 4MB C3 C4 DOUB Y N 2 4MB C3 H3 SING N N 3 4MB C5 C4 SING Y N 4 4MB C5 C6 SING N N 5 4MB C5 C9 DOUB Y N 6 4MB N1 C2 SING N N 7 4MB N1 S11 SING N N 8 4MB N1 HN1 SING N N 9 4MB C2 C10 DOUB Y N 10 4MB C4 H4 SING N N 11 4MB C6 O7 DOUB N N 12 4MB C6 O8 SING N N 13 4MB C9 C10 SING Y N 14 4MB C9 H9 SING N N 15 4MB C12 S11 SING N N 16 4MB C12 H121 SING N N 17 4MB C12 H122 SING N N 18 4MB C12 H123 SING N N 19 4MB C10 H10 SING N N 20 4MB O8 HO8 SING N N 21 4MB S11 O14 DOUB N N 22 4MB S11 O13 DOUB 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 4MB SMILES ACDLabs 10.04 "O=S(=O)(Nc1ccc(cc1)C(=O)O)C" 4MB SMILES_CANONICAL CACTVS 3.341 "C[S](=O)(=O)Nc1ccc(cc1)C(O)=O" 4MB SMILES CACTVS 3.341 "C[S](=O)(=O)Nc1ccc(cc1)C(O)=O" 4MB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)Nc1ccc(cc1)C(=O)O" 4MB SMILES "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)Nc1ccc(cc1)C(=O)O" 4MB InChI InChI 1.03 "InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)" 4MB InChIKey InChI 1.03 SROHFTOYGFCJAF-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 4MB "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(methylsulfonyl)amino]benzoic acid" 4MB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(methylsulfonylamino)benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4MB "Create component" 2006-06-21 RCSB 4MB "Modify descriptor" 2011-06-04 RCSB #