data_DA4 # _chem_comp.id DA4 _chem_comp.name 3-ethynylbenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-05 _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 181.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DA4 _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 3KIG _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 DA4 N1 N1 N 0 1 N N N 15.808 1.499 16.223 -2.397 0.551 -1.456 N1 DA4 1 DA4 S2 S2 S 0 1 N N N 15.282 2.928 16.867 -1.900 0.326 0.108 S2 DA4 2 DA4 O3 O3 O 0 1 N N N 15.859 3.052 18.197 -1.795 1.620 0.686 O3 DA4 3 DA4 O4 O4 O 0 1 N N N 13.855 3.003 16.795 -2.721 -0.701 0.646 O4 DA4 4 DA4 C5 C5 C 0 1 Y N N 15.959 4.224 15.850 -0.264 -0.325 0.047 C5 DA4 5 DA4 C6 C6 C 0 1 Y N N 15.146 5.179 15.243 0.818 0.531 0.041 C6 DA4 6 DA4 C7 C7 C 0 1 Y N N 15.745 6.176 14.462 2.113 0.013 -0.007 C7 DA4 7 DA4 C8 C8 C 0 1 Y N N 17.135 6.176 14.305 2.305 -1.368 -0.050 C8 DA4 8 DA4 C9 C9 C 0 1 Y N N 17.937 5.207 14.925 1.214 -2.214 -0.044 C9 DA4 9 DA4 C10 C10 C 0 1 Y N N 17.345 4.204 15.699 -0.067 -1.694 0.009 C10 DA4 10 DA4 C11 C11 C 0 1 N N N 14.994 7.220 13.790 3.240 0.896 -0.013 C11 DA4 11 DA4 C12 C12 C 0 1 N N N 14.792 8.191 13.077 4.165 1.620 -0.019 C12 DA4 12 DA4 HN1 HN1 H 0 1 N N N 15.426 1.386 15.306 -1.805 0.327 -2.190 HN1 DA4 13 DA4 HN1A HN1A H 0 0 N N N 16.807 1.505 16.170 -3.283 0.902 -1.637 HN1A DA4 14 DA4 H6 H6 H 0 1 N N N 14.074 5.151 15.372 0.663 1.599 0.074 H6 DA4 15 DA4 H8 H8 H 0 1 N N N 17.599 6.937 13.695 3.305 -1.775 -0.087 H8 DA4 16 DA4 H9 H9 H 0 1 N N N 19.010 5.235 14.805 1.361 -3.283 -0.077 H9 DA4 17 DA4 H10 H10 H 0 1 N N N 17.944 3.436 16.166 -0.917 -2.360 0.018 H10 DA4 18 DA4 H12 H12 H 0 1 N N N 14.617 9.034 12.458 4.991 2.267 -0.023 H12 DA4 19 # 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 DA4 N1 S2 SING N N 1 DA4 S2 O3 DOUB N N 2 DA4 S2 O4 DOUB N N 3 DA4 S2 C5 SING N N 4 DA4 C5 C6 DOUB Y N 5 DA4 C5 C10 SING Y N 6 DA4 C6 C7 SING Y N 7 DA4 C7 C8 DOUB Y N 8 DA4 C7 C11 SING N N 9 DA4 C8 C9 SING Y N 10 DA4 C9 C10 DOUB Y N 11 DA4 C11 C12 TRIP N N 12 DA4 N1 HN1 SING N N 13 DA4 N1 HN1A SING N N 14 DA4 C6 H6 SING N N 15 DA4 C8 H8 SING N N 16 DA4 C9 H9 SING N N 17 DA4 C10 H10 SING N N 18 DA4 C12 H12 SING N N 19 # 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 DA4 SMILES_CANONICAL CACTVS 3.352 "N[S](=O)(=O)c1cccc(c1)C#C" DA4 SMILES CACTVS 3.352 "N[S](=O)(=O)c1cccc(c1)C#C" DA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)S(=O)(=O)N" DA4 SMILES "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)S(=O)(=O)N" DA4 InChI InChI 1.03 "InChI=1S/C8H7NO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H,(H2,9,10,11)" DA4 InChIKey InChI 1.03 WGEWFHNQCHZZMF-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 DA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-ethynylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DA4 "Create component" 2009-11-05 RCSB DA4 "Modify aromatic_flag" 2011-06-04 RCSB DA4 "Modify descriptor" 2011-06-04 RCSB #