data_RYV # _chem_comp.id RYV _chem_comp.name N-ethyl-4-sulfamoylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 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 2011-05-13 _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 228.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RYV _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 3RYV _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 RYV S S S 0 1 N N N 15.083 -0.005 16.801 -3.250 0.220 -0.091 S RYV 1 RYV "N'" "N'" N 0 1 N N N 18.683 4.757 13.604 3.531 0.412 0.008 "N'" RYV 2 RYV "O'" "O'" O 0 1 N N N 16.690 5.754 13.682 3.145 -1.775 0.041 "O'" RYV 3 RYV C1 C1 C 0 1 Y N N 16.854 3.601 14.644 1.233 -0.433 -0.018 C1 RYV 4 RYV C2 C2 C 0 1 Y N N 14.909 2.410 15.503 -0.998 -1.321 -0.035 C2 RYV 5 RYV C3 C3 C 0 1 Y N N 15.464 3.518 14.842 0.366 -1.526 -0.013 C3 RYV 6 RYV C4 C4 C 0 1 Y N N 15.732 1.358 15.951 -1.507 -0.034 -0.062 C4 RYV 7 RYV C5 C5 C 0 1 Y N N 17.688 2.552 15.120 0.714 0.862 -0.046 C5 RYV 8 RYV C6 C6 C 0 1 Y N N 17.136 1.460 15.791 -0.652 1.054 -0.068 C6 RYV 9 RYV C7 C7 C 0 1 N N N 17.440 4.760 13.912 2.696 -0.646 0.012 C7 RYV 10 RYV "C1'" "C1'" C 0 1 N N N 19.299 5.887 12.863 4.981 0.201 0.037 "C1'" RYV 11 RYV O1S O1S O 0 1 N N N 13.668 0.079 16.648 -3.459 1.506 -0.658 O1S RYV 12 RYV "C2'" "C2'" C 0 1 N N N 19.469 6.982 13.940 5.693 1.554 0.025 "C2'" RYV 13 RYV O2S O2S O 0 1 N N N 15.590 0.049 18.175 -3.820 -0.967 -0.625 O2S RYV 14 RYV N3S N3S N 0 1 N N N 15.699 -1.318 16.063 -3.757 0.315 1.483 N3S RYV 15 RYV "HN'" "HN'" H 0 1 N N N 19.251 3.977 13.868 3.173 1.313 -0.015 "HN'" RYV 16 RYV H2 H2 H 0 1 N N N 13.843 2.364 15.669 -1.671 -2.166 -0.032 H2 RYV 17 RYV H3 H3 H 0 1 N N N 14.821 4.309 14.485 0.761 -2.531 0.009 H3 RYV 18 RYV H5 H5 H 0 1 N N N 18.755 2.601 14.961 1.380 1.712 -0.050 H5 RYV 19 RYV H6 H6 H 0 1 N N N 17.781 0.691 16.189 -1.055 2.056 -0.090 H6 RYV 20 RYV "H1'" "H1'" H 0 1 N N N 20.266 5.601 12.425 5.250 -0.343 0.942 "H1'" RYV 21 RYV "H1'A" "H1'A" H 0 0 N N N 18.653 6.229 12.041 5.282 -0.377 -0.837 "H1'A" RYV 22 RYV "H2'" "H2'" H 0 1 N N N 19.924 7.875 13.487 5.392 2.132 0.899 "H2'" RYV 23 RYV "H2'A" "H2'A" H 0 0 N N N 18.485 7.243 14.356 6.772 1.397 0.047 "H2'A" RYV 24 RYV "H2'B" "H2'B" H 0 0 N N N 20.119 6.607 14.744 5.424 2.099 -0.880 "H2'B" RYV 25 RYV HN3S HN3S H 0 0 N N N 15.358 -2.144 16.512 -4.406 -0.321 1.822 HN3S RYV 26 RYV HN3A HN3A H 0 0 N N N 15.420 -1.322 15.103 -3.406 1.007 2.065 HN3A RYV 27 # 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 RYV C4 S SING N N 1 RYV N3S S SING N N 2 RYV O1S S DOUB N N 3 RYV S O2S DOUB N N 4 RYV "C1'" "N'" SING N N 5 RYV "N'" C7 SING N N 6 RYV "N'" "HN'" SING N N 7 RYV "O'" C7 DOUB N N 8 RYV C7 C1 SING N N 9 RYV C1 C3 DOUB Y N 10 RYV C1 C5 SING Y N 11 RYV C3 C2 SING Y N 12 RYV C2 C4 DOUB Y N 13 RYV C2 H2 SING N N 14 RYV C3 H3 SING N N 15 RYV C6 C4 SING Y N 16 RYV C5 C6 DOUB Y N 17 RYV C5 H5 SING N N 18 RYV C6 H6 SING N N 19 RYV "C1'" "C2'" SING N N 20 RYV "C1'" "H1'" SING N N 21 RYV "C1'" "H1'A" SING N N 22 RYV "C2'" "H2'" SING N N 23 RYV "C2'" "H2'A" SING N N 24 RYV "C2'" "H2'B" SING N N 25 RYV N3S HN3S SING N N 26 RYV N3S HN3A SING N N 27 # 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 RYV SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(C(=O)NCC)cc1" RYV SMILES_CANONICAL CACTVS 3.370 "CCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RYV SMILES CACTVS 3.370 "CCNC(=O)c1ccc(cc1)[S](N)(=O)=O" RYV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCNC(=O)c1ccc(cc1)S(=O)(=O)N" RYV SMILES "OpenEye OEToolkits" 1.7.2 "CCNC(=O)c1ccc(cc1)S(=O)(=O)N" RYV InChI InChI 1.03 "InChI=1S/C9H12N2O3S/c1-2-11-9(12)7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)(H2,10,13,14)" RYV InChIKey InChI 1.03 TVIHIVRFUPNIRD-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 RYV "SYSTEMATIC NAME" ACDLabs 12.01 N-ethyl-4-sulfamoylbenzamide RYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 N-ethyl-4-sulfamoyl-benzamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RYV "Create component" 2011-05-13 RCSB RYV "Modify aromatic_flag" 2011-06-04 RCSB RYV "Modify descriptor" 2011-06-04 RCSB #