data_4SO # _chem_comp.id 4SO _chem_comp.name "4-sulfamoylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 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 2011-03-22 _chem_comp.pdbx_modified_date 2012-03-16 _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 201.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SO _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 3R4G _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 4SO OAA OAA O 0 1 N N N 14.667 28.831 13.241 -2.914 -1.265 0.652 OAA 4SO 1 4SO OAB OAB O 0 1 N N N 9.890 23.961 9.981 4.066 1.111 -0.037 OAB 4SO 2 4SO CAC CAC C 0 1 Y N N 11.337 26.131 12.530 1.279 1.236 0.018 CAC 4SO 3 4SO CAD CAD C 0 1 Y N N 12.413 26.996 12.720 -0.100 1.214 0.045 CAD 4SO 4 4SO CAE CAE C 0 1 Y N N 13.295 27.224 11.666 -0.776 0.006 0.062 CAE 4SO 5 4SO SAF SAF S 0 1 N N N 14.634 28.307 11.846 -2.537 -0.013 0.096 SAF 4SO 6 4SO NAG NAG N 0 1 N N N 16.017 27.535 11.531 -3.058 -0.023 -1.476 NAG 4SO 7 4SO CAH CAH C 0 1 N N N 9.967 24.560 11.072 3.470 0.052 -0.027 CAH 4SO 8 4SO CAI CAI C 0 1 Y N N 11.156 25.495 11.297 1.993 0.036 0.002 CAI 4SO 9 4SO CAJ CAJ C 0 1 Y N N 12.040 25.733 10.251 1.305 -1.178 0.013 CAJ 4SO 10 4SO CAK CAK C 0 1 Y N N 13.108 26.600 10.437 -0.074 -1.186 0.052 CAK 4SO 11 4SO OAL OAL O 0 1 N N N 14.456 29.416 10.867 -2.941 1.235 0.644 OAL 4SO 12 4SO OAM OAM O 0 1 N N N 9.079 24.517 11.946 4.156 -1.107 -0.043 OAM 4SO 13 4SO HAC HAC H 0 1 N N N 10.641 25.951 13.336 1.805 2.179 0.004 HAC 4SO 14 4SO HAD HAD H 0 1 N N N 12.561 27.483 13.672 -0.654 2.141 0.053 HAD 4SO 15 4SO HNAG HNAG H 0 0 N N N 15.997 27.183 10.595 -3.896 -0.454 -1.706 HNAG 4SO 16 4SO HNAA HNAA H 0 0 N N N 16.783 28.170 11.632 -2.524 0.400 -2.166 HNAA 4SO 17 4SO HAJ HAJ H 0 1 N N N 11.897 25.246 9.298 1.851 -2.110 0.001 HAJ 4SO 18 4SO HAK HAK H 0 1 N N N 13.795 26.790 9.626 -0.608 -2.125 0.061 HAK 4SO 19 4SO HOAM HOAM H 0 0 N N N 8.364 23.969 11.645 5.121 -1.046 -0.061 HOAM 4SO 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 4SO SAF OAA DOUB N N 1 4SO OAB CAH DOUB N N 2 4SO CAI CAC DOUB Y N 3 4SO CAC CAD SING Y N 4 4SO CAC HAC SING N N 5 4SO CAE CAD DOUB Y N 6 4SO CAD HAD SING N N 7 4SO CAK CAE SING Y N 8 4SO CAE SAF SING N N 9 4SO OAL SAF DOUB N N 10 4SO NAG SAF SING N N 11 4SO NAG HNAG SING N N 12 4SO NAG HNAA SING N N 13 4SO CAH CAI SING N N 14 4SO CAH OAM SING N N 15 4SO CAJ CAI SING Y N 16 4SO CAJ CAK DOUB Y N 17 4SO CAJ HAJ SING N N 18 4SO CAK HAK SING N N 19 4SO OAM HOAM 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 4SO SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(C(=O)O)cc1" 4SO SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(cc1)C(O)=O" 4SO SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(cc1)C(O)=O" 4SO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(=O)O)S(=O)(=O)N" 4SO SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C(=O)O)S(=O)(=O)N" 4SO InChI InChI 1.03 "InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)" 4SO InChIKey InChI 1.03 UCAGLBKTLXCODC-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 4SO "SYSTEMATIC NAME" ACDLabs 12.01 "4-sulfamoylbenzoic acid" 4SO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-sulfamoylbenzoic 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 4SO "Create component" 2011-03-22 RCSB 4SO "Modify aromatic_flag" 2011-06-04 RCSB 4SO "Modify descriptor" 2011-06-04 RCSB #