data_OYS # _chem_comp.id OYS _chem_comp.name "2-phenyl-N-(4-sulfamoylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-01 _chem_comp.pdbx_modified_date 2011-08-05 _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 290.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OYS _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 3OYS _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 OYS NAA NAA N 0 1 N N N -5.328 -0.421 16.114 -5.391 -0.356 1.228 NAA OYS 1 OYS OAB OAB O 0 1 N N N -4.699 6.658 12.920 1.790 -0.233 -0.206 OAB OYS 2 OYS OAC OAC O 0 1 N N N -7.234 1.228 16.559 -4.425 -2.022 -0.315 OAC OYS 3 OYS OAD OAD O 0 1 N N N -5.309 1.181 18.070 -5.259 0.170 -1.180 OAD OYS 4 OYS CAE CAE C 0 1 Y N N -1.310 10.607 14.368 6.219 -1.546 -0.397 CAE OYS 5 OYS CAF CAF C 0 1 Y N N -1.938 10.784 13.140 5.811 -0.680 -1.394 CAF OYS 6 OYS CAG CAG C 0 1 Y N N -1.077 9.327 14.911 5.682 -1.441 0.873 CAG OYS 7 OYS CAH CAH C 0 1 Y N N -2.317 9.652 12.422 4.866 0.292 -1.121 CAH OYS 8 OYS CAI CAI C 0 1 Y N N -1.482 8.205 14.174 4.743 -0.465 1.147 CAI OYS 9 OYS CAJ CAJ C 0 1 Y N N -3.061 3.189 14.739 -0.679 -0.184 0.589 CAJ OYS 10 OYS CAK CAK C 0 1 Y N N -5.164 4.345 14.471 -1.484 1.927 -0.232 CAK OYS 11 OYS CAL CAL C 0 1 Y N N -3.688 2.196 15.473 -1.946 -0.716 0.454 CAL OYS 12 OYS CAM CAM C 0 1 Y N N -5.789 3.340 15.216 -2.746 1.385 -0.376 CAM OYS 13 OYS CAN CAN C 0 1 N N N -2.488 7.178 12.171 3.302 1.458 0.447 CAN OYS 14 OYS NAO NAO N 0 1 N N N -3.018 5.201 13.517 0.839 1.683 0.384 NAO OYS 15 OYS CAP CAP C 0 1 N N N -3.514 6.359 12.885 1.923 0.908 0.184 CAP OYS 16 OYS CAQ CAQ C 0 1 Y N N -2.055 8.373 12.939 4.331 0.398 0.149 CAQ OYS 17 OYS CAR CAR C 0 1 Y N N -3.784 4.261 14.244 -0.444 1.141 0.247 CAR OYS 18 OYS CAS CAS C 0 1 Y N N -5.058 2.269 15.738 -2.979 0.067 -0.028 CAS OYS 19 OYS SAT SAT S 0 1 N N N -5.812 0.996 16.706 -4.594 -0.616 -0.201 SAT OYS 20 OYS HNAA HNAA H 0 0 N N N -4.342 -0.519 16.246 -4.943 0.102 1.956 HNAA OYS 21 OYS HNAB HNAB H 0 0 N N N -5.803 -1.161 16.590 -6.306 -0.658 1.334 HNAB OYS 22 OYS HAE HAE H 0 1 N N N -0.991 11.477 14.923 6.955 -2.307 -0.611 HAE OYS 23 OYS HAF HAF H 0 1 N N N -2.127 11.774 12.753 6.230 -0.762 -2.386 HAF OYS 24 OYS HAG HAG H 0 1 N N N -0.598 9.213 15.872 5.998 -2.120 1.651 HAG OYS 25 OYS HAH HAH H 0 1 N N N -2.812 9.758 11.468 4.548 0.969 -1.900 HAH OYS 26 OYS HAI HAI H 0 1 N N N -1.343 7.213 14.577 4.324 -0.382 2.139 HAI OYS 27 OYS HAJ HAJ H 0 1 N N N -1.999 3.127 14.551 0.127 -0.797 0.965 HAJ OYS 28 OYS HAK HAK H 0 1 N N N -5.736 5.172 14.077 -1.303 2.956 -0.503 HAK OYS 29 OYS HAL HAL H 0 1 N N N -3.114 1.359 15.843 -2.131 -1.745 0.724 HAL OYS 30 OYS HAM HAM H 0 1 N N N -6.853 3.392 15.391 -3.553 1.992 -0.761 HAM OYS 31 OYS HAN HAN H 0 1 N N N -1.606 6.545 11.992 3.475 2.323 -0.193 HAN OYS 32 OYS HANA HANA H 0 0 N N N -2.921 7.519 11.219 3.380 1.757 1.492 HANA OYS 33 OYS HNAO HNAO H 0 0 N N N -2.036 5.029 13.445 0.948 2.617 0.622 HNAO OYS 34 # 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 OYS NAA SAT SING N N 1 OYS NAA HNAA SING N N 2 OYS NAA HNAB SING N N 3 OYS CAP OAB DOUB N N 4 OYS OAC SAT DOUB N N 5 OYS SAT OAD DOUB N N 6 OYS CAF CAE DOUB Y N 7 OYS CAE CAG SING Y N 8 OYS CAE HAE SING N N 9 OYS CAH CAF SING Y N 10 OYS CAF HAF SING N N 11 OYS CAI CAG DOUB Y N 12 OYS CAG HAG SING N N 13 OYS CAH CAQ DOUB Y N 14 OYS CAH HAH SING N N 15 OYS CAQ CAI SING Y N 16 OYS CAI HAI SING N N 17 OYS CAR CAJ DOUB Y N 18 OYS CAJ CAL SING Y N 19 OYS CAJ HAJ SING N N 20 OYS CAR CAK SING Y N 21 OYS CAK CAM DOUB Y N 22 OYS CAK HAK SING N N 23 OYS CAL CAS DOUB Y N 24 OYS CAL HAL SING N N 25 OYS CAM CAS SING Y N 26 OYS CAM HAM SING N N 27 OYS CAN CAP SING N N 28 OYS CAN CAQ SING N N 29 OYS CAN HAN SING N N 30 OYS CAN HANA SING N N 31 OYS CAP NAO SING N N 32 OYS NAO CAR SING N N 33 OYS NAO HNAO SING N N 34 OYS CAS SAT SING N N 35 # 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 OYS SMILES ACDLabs 12.01 "O=S(=O)(N)c2ccc(NC(=O)Cc1ccccc1)cc2" OYS SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1" OYS SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1" OYS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N" OYS SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N" OYS InChI InChI 1.03 "InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)16-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)" OYS InChIKey InChI 1.03 JWDLYKTZCRIGNW-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 OYS "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenyl-N-(4-sulfamoylphenyl)acetamide" OYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-phenyl-N-(4-sulfamoylphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OYS "Create component" 2010-10-01 RCSB OYS "Modify aromatic_flag" 2011-06-04 RCSB OYS "Modify descriptor" 2011-06-04 RCSB #