data_AG4 # _chem_comp.id AG4 _chem_comp.name "N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-11 _chem_comp.pdbx_modified_date 2012-01-05 _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 381.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AG4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 3F7U _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 AG4 O14 O14 O 0 1 N N N 69.172 72.836 98.524 ? ? ? O14 AG4 1 AG4 C1 C1 C 0 1 N N N 68.376 72.223 99.247 ? ? ? C1 AG4 2 AG4 N15 N15 N 0 1 N N N 68.442 70.907 99.412 ? ? ? N15 AG4 3 AG4 C16 C16 C 0 1 N N N 69.306 70.097 98.537 ? ? ? C16 AG4 4 AG4 C17 C17 C 0 1 N N N 68.652 69.405 97.313 ? ? ? C17 AG4 5 AG4 C19 C19 C 0 1 N N N 67.873 70.296 96.316 ? ? ? C19 AG4 6 AG4 O18 O18 O 0 1 N N N 68.796 71.115 95.560 ? ? ? O18 AG4 7 AG4 C20 C20 C 0 1 N N N 68.437 72.499 95.437 ? ? ? C20 AG4 8 AG4 C6 C6 C 0 1 Y N N 67.227 73.006 99.804 ? ? ? C6 AG4 9 AG4 C7 C7 C 0 1 Y N N 65.955 72.573 99.439 ? ? ? C7 AG4 10 AG4 C5 C5 C 0 1 Y N N 67.438 74.165 100.587 ? ? ? C5 AG4 11 AG4 N4 N4 N 0 1 Y N N 66.368 74.883 101.030 ? ? ? N4 AG4 12 AG4 C3 C3 C 0 1 Y N N 65.122 74.488 100.690 ? ? ? C3 AG4 13 AG4 C2 C2 C 0 1 Y N N 64.888 73.338 99.886 ? ? ? C2 AG4 14 AG4 S8 S8 S 0 1 N N N 63.371 72.949 99.574 ? ? ? S8 AG4 15 AG4 O12 O12 O 0 1 N N N 62.731 74.171 98.876 ? ? ? O12 AG4 16 AG4 O11 O11 O 0 1 N N N 62.748 72.687 100.949 ? ? ? O11 AG4 17 AG4 N9 N9 N 0 1 N N N 63.249 71.615 98.563 ? ? ? N9 AG4 18 AG4 S10 S10 S 0 1 N N N 69.045 74.618 100.980 ? ? ? S10 AG4 19 AG4 C13 C13 C 0 1 Y N N 68.990 75.968 102.027 ? ? ? C13 AG4 20 AG4 C21 C21 C 0 1 Y N N 68.792 75.790 103.410 ? ? ? C21 AG4 21 AG4 C22 C22 C 0 1 Y N N 68.765 76.880 104.274 ? ? ? C22 AG4 22 AG4 C23 C23 C 0 1 Y N N 68.950 78.164 103.762 ? ? ? C23 AG4 23 AG4 C24 C24 C 0 1 Y N N 69.179 78.348 102.393 ? ? ? C24 AG4 24 AG4 C25 C25 C 0 1 Y N N 69.207 77.249 101.522 ? ? ? C25 AG4 25 AG4 HN15 HN15 H 0 0 N N N 67.905 70.466 100.131 ? ? ? HN15 AG4 26 AG4 H16 H16 H 0 1 N N N 70.081 70.771 98.144 ? ? ? H16 AG4 27 AG4 H16A H16A H 0 0 N N N 69.656 69.271 99.174 ? ? ? H16A AG4 28 AG4 H17 H17 H 0 1 N N N 69.464 68.927 96.746 ? ? ? H17 AG4 29 AG4 H17A H17A H 0 0 N N N 67.896 68.729 97.740 ? ? ? H17A AG4 30 AG4 H19 H19 H 0 1 N N N 67.304 69.657 95.625 ? ? ? H19 AG4 31 AG4 H19A H19A H 0 0 N N N 67.185 70.948 96.874 ? ? ? H19A AG4 32 AG4 H20 H20 H 0 1 N N N 68.345 72.945 96.438 ? ? ? H20 AG4 33 AG4 H20A H20A H 0 0 N N N 69.215 73.030 94.869 ? ? ? H20A AG4 34 AG4 H20B H20B H 0 0 N N N 67.476 72.583 94.909 ? ? ? H20B AG4 35 AG4 H7 H7 H 0 1 N N N 65.807 71.687 98.839 ? ? ? H7 AG4 36 AG4 H3 H3 H 0 1 N N N 64.277 75.063 101.039 ? ? ? H3 AG4 37 AG4 HN9 HN9 H 0 1 N N N 63.225 71.919 97.611 ? ? ? HN9 AG4 38 AG4 HN9A HN9A H 0 0 N N N 64.039 71.018 98.702 ? ? ? HN9A AG4 39 AG4 H21 H21 H 0 1 N N N 68.659 74.794 103.805 ? ? ? H21 AG4 40 AG4 H22 H22 H 0 1 N N N 68.602 76.733 105.332 ? ? ? H22 AG4 41 AG4 H23 H23 H 0 1 N N N 68.917 79.018 104.423 ? ? ? H23 AG4 42 AG4 H24 H24 H 0 1 N N N 69.335 79.344 102.005 ? ? ? H24 AG4 43 AG4 H25 H25 H 0 1 N N N 69.395 77.394 100.468 ? ? ? H25 AG4 44 # # 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 AG4 O14 C1 DOUB N N 1 AG4 C1 N15 SING N N 2 AG4 C1 C6 SING N N 3 AG4 N15 C16 SING N N 4 AG4 C16 C17 SING N N 5 AG4 C17 C19 SING N N 6 AG4 C19 O18 SING N N 7 AG4 O18 C20 SING N N 8 AG4 C6 C7 DOUB Y N 9 AG4 C6 C5 SING Y N 10 AG4 C7 C2 SING Y N 11 AG4 C5 N4 DOUB Y N 12 AG4 C5 S10 SING N N 13 AG4 N4 C3 SING Y N 14 AG4 C3 C2 DOUB Y N 15 AG4 C2 S8 SING N N 16 AG4 S8 O12 DOUB N N 17 AG4 S8 O11 DOUB N N 18 AG4 S8 N9 SING N N 19 AG4 S10 C13 SING N N 20 AG4 C13 C21 DOUB Y N 21 AG4 C13 C25 SING Y N 22 AG4 C21 C22 SING Y N 23 AG4 C22 C23 DOUB Y N 24 AG4 C23 C24 SING Y N 25 AG4 C24 C25 DOUB Y N 26 AG4 N15 HN15 SING N N 27 AG4 C16 H16 SING N N 28 AG4 C16 H16A SING N N 29 AG4 C17 H17 SING N N 30 AG4 C17 H17A SING N N 31 AG4 C19 H19 SING N N 32 AG4 C19 H19A SING N N 33 AG4 C20 H20 SING N N 34 AG4 C20 H20A SING N N 35 AG4 C20 H20B SING N N 36 AG4 C7 H7 SING N N 37 AG4 C3 H3 SING N N 38 AG4 N9 HN9 SING N N 39 AG4 N9 HN9A SING N N 40 AG4 C21 H21 SING N N 41 AG4 C22 H22 SING N N 42 AG4 C23 H23 SING N N 43 AG4 C24 H24 SING N N 44 AG4 C25 H25 SING N N 45 # # 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 AG4 InChI InChI 1.03 "InChI=1S/C16H19N3O4S2/c1-23-9-5-8-18-15(20)14-10-13(25(17,21)22)11-19-16(14)24-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,20)(H2,17,21,22)" AG4 InChIKey InChI 1.03 YFGZGDDAWQULRR-UHFFFAOYSA-N AG4 SMILES_CANONICAL CACTVS 3.385 "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O" AG4 SMILES CACTVS 3.385 "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O" AG4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N" AG4 SMILES "OpenEye OEToolkits" 1.7.5 "COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AG4 "Create component" 2008-11-11 RCSB AG4 "Modify descriptor" 2011-06-04 RCSB AG4 "Modify descriptor" 2012-01-05 RCSB ##