data_51J # _chem_comp.id 51J _chem_comp.name "2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C11 H12 N2 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-10 _chem_comp.pdbx_modified_date 2015-04-03 _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 332.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51J _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 5AML _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 51J O14 O14 O 0 1 N N N -6.251 5.932 14.974 1.588 1.456 -2.109 O14 51J 1 51J S13 S13 S 0 1 N N N -5.628 5.506 13.757 1.225 0.216 -1.518 S13 51J 2 51J O15 O15 O 0 1 N N N -6.312 5.783 12.566 0.873 -0.933 -2.276 O15 51J 3 51J N16 N16 N 0 1 N N N -4.231 6.338 13.640 2.494 -0.232 -0.553 N16 51J 4 51J C19 C19 C 0 1 N N N -3.399 6.388 14.835 2.395 -1.435 0.277 C19 51J 5 51J C20 C20 C 0 1 N N N -2.474 7.509 14.799 3.736 -1.816 0.750 C20 51J 6 51J C21 C21 C 0 1 N N N -1.740 8.423 14.769 4.805 -2.121 1.128 C21 51J 7 51J C29 C29 C 0 1 N N N -0.840 9.560 14.725 6.146 -2.502 1.601 C29 51J 8 51J C11 C11 C 0 1 Y N N -5.267 3.886 13.864 -0.143 0.551 -0.458 C11 51J 9 51J C10 C10 C 0 1 Y N N -4.517 3.152 12.830 -0.068 1.587 0.475 C10 51J 10 51J C9 C9 C 0 1 Y N N -4.304 1.802 13.052 -1.156 1.845 1.311 C9 51J 11 51J C17 C17 C 0 1 N N N -4.115 3.768 11.538 1.158 2.405 0.578 C17 51J 12 51J O17 O17 O 0 1 N N N -4.597 3.304 10.477 1.182 3.484 1.385 O17 51J 13 51J O18 O18 O 0 1 N N N -3.349 4.741 11.553 2.144 2.106 -0.065 O18 51J 14 51J C12 C12 C 0 1 Y N N -5.679 3.155 15.009 -1.292 -0.206 -0.552 C12 51J 15 51J C7 C7 C 0 1 Y N N -5.364 1.798 15.243 -2.367 0.056 0.279 C7 51J 16 51J C8 C8 C 0 1 Y N N -4.686 1.137 14.197 -2.297 1.077 1.210 C8 51J 17 51J S1 S1 S 0 1 N N N -5.918 0.982 16.633 -3.831 -0.916 0.152 S1 51J 18 51J O6 O6 O 0 1 N N N -7.343 1.309 16.733 -4.887 -0.121 0.673 O6 51J 19 51J O5 O5 O 0 1 N N N -5.078 1.378 17.711 -3.840 -1.457 -1.162 O5 51J 20 51J N7 N7 N 0 1 N N N -5.729 -0.566 16.420 -3.658 -2.200 1.185 N7 51J 21 51J H16 H16 H 0 1 N N N -3.689 5.920 12.911 3.303 0.303 -0.537 H16 51J 22 51J H191 H191 H 0 0 N N N -4.048 6.489 15.717 1.751 -1.234 1.133 H191 51J 23 51J H192 H192 H 0 0 N N N -2.824 5.453 14.908 1.973 -2.249 -0.313 H192 51J 24 51J H291 H291 H 0 0 N N N 0.073 9.328 15.294 6.072 -3.397 2.218 H291 51J 25 51J H292 H292 H 0 0 N N N -0.575 9.778 13.680 6.790 -2.703 0.745 H292 51J 26 51J H293 H293 H 0 0 N N N -1.335 10.437 15.168 6.568 -1.688 2.190 H293 51J 27 51J H12 H12 H 0 1 N N N -6.272 3.670 15.750 -1.353 -1.005 -1.277 H12 51J 28 51J H9 H9 H 0 1 N N N -3.807 1.234 12.279 -1.104 2.645 2.035 H9 51J 29 51J H8 H8 H 0 1 N N N -4.461 0.085 14.296 -3.139 1.276 1.856 H8 51J 30 51J H17 H17 H 0 1 N N N -4.281 3.810 9.737 2.006 3.988 1.419 H17 51J 31 51J H7A H7A H 0 1 N N N -6.051 -1.056 17.230 -2.850 -2.292 1.713 H7A 51J 32 51J H7B H7B H 0 1 N N N -6.255 -0.859 15.622 -4.366 -2.859 1.261 H7B 51J 33 # 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 51J O14 S13 DOUB N N 1 51J S13 O15 DOUB N N 2 51J S13 N16 SING N N 3 51J S13 C11 SING N N 4 51J N16 C19 SING N N 5 51J C19 C20 SING N N 6 51J C20 C21 TRIP N N 7 51J C21 C29 SING N N 8 51J C11 C10 SING Y N 9 51J C11 C12 DOUB Y N 10 51J C10 C9 DOUB Y N 11 51J C10 C17 SING N N 12 51J C9 C8 SING Y N 13 51J C17 O17 SING N N 14 51J C17 O18 DOUB N N 15 51J C12 C7 SING Y N 16 51J C7 C8 DOUB Y N 17 51J C7 S1 SING N N 18 51J S1 O6 DOUB N N 19 51J S1 O5 DOUB N N 20 51J S1 N7 SING N N 21 51J N16 H16 SING N N 22 51J C19 H191 SING N N 23 51J C19 H192 SING N N 24 51J C29 H291 SING N N 25 51J C29 H292 SING N N 26 51J C29 H293 SING N N 27 51J C12 H12 SING N N 28 51J C9 H9 SING N N 29 51J C8 H8 SING N N 30 51J O17 H17 SING N N 31 51J N7 H7A SING N N 32 51J N7 H7B SING N N 33 # 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 51J InChI InChI 1.03 "InChI=1S/C11H12N2O6S2/c1-2-3-6-13-21(18,19)10-7-8(20(12,16)17)4-5-9(10)11(14)15/h4-5,7,13H,6H2,1H3,(H,14,15)(H2,12,16,17)" 51J InChIKey InChI 1.03 GHPHHBCAYUNOIJ-UHFFFAOYSA-N 51J SMILES_CANONICAL CACTVS 3.385 "CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O" 51J SMILES CACTVS 3.385 "CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O" 51J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N" 51J SMILES "OpenEye OEToolkits" 1.7.6 "CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)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 51J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(but-2-ynylsulfamoyl)-4-sulfamoyl-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 51J "Create component" 2015-03-10 EBI 51J "Initial release" 2015-04-08 RCSB #