data_AG5 # _chem_comp.id AG5 _chem_comp.name "N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N3 O3 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 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 413.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AG5 _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 3F7B _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 AG5 O14 O14 O 0 1 N N N -53.404 -62.271 5.668 0.894 -1.732 -0.075 O14 AGI 1 AG5 C1 C1 C 0 1 N N N -52.427 -62.937 5.258 0.845 -0.518 -0.028 C1 AGI 2 AG5 N15 N15 N 0 1 N N N -52.611 -64.186 4.725 1.985 0.202 0.012 N15 AGI 3 AG5 C16 C16 C 0 1 N N N -53.938 -64.876 4.642 3.282 -0.479 -0.003 C16 AGI 4 AG5 C17 C17 C 0 1 N N N -54.344 -65.474 5.996 4.404 0.560 0.048 C17 AGI 5 AG5 C18 C18 C 0 1 Y N N -53.153 -66.022 6.803 5.738 -0.140 0.033 C18 AGI 6 AG5 C24 C24 C 0 1 Y N N -52.543 -65.200 7.668 6.361 -0.414 -1.170 C24 AGI 7 AG5 C25 C25 C 0 1 Y N N -51.488 -65.616 8.366 7.585 -1.056 -1.185 C25 AGI 8 AG5 C26 C26 C 0 1 Y N N -50.952 -66.852 8.231 8.186 -1.425 0.004 C26 AGI 9 AG5 C27 C27 C 0 1 Y N N -51.554 -67.736 7.382 7.563 -1.150 1.208 C27 AGI 10 AG5 C28 C28 C 0 1 Y N N -52.665 -67.287 6.667 6.341 -0.504 1.222 C28 AGI 11 AG5 C6 C6 C 0 1 Y N N -51.033 -62.326 5.285 -0.460 0.168 -0.019 C6 AGI 12 AG5 C7 C7 C 0 1 Y N N -49.860 -63.071 5.373 -0.531 1.564 0.036 C7 AGI 13 AG5 C5 C5 C 0 1 Y N N -50.974 -60.945 5.079 -1.656 -0.570 -0.071 C5 AGI 14 AG5 N4 N4 N 0 1 Y N N -49.831 -60.319 5.057 -2.826 0.052 -0.063 N4 AGI 15 AG5 C3 C3 C 0 1 Y N N -48.700 -60.994 5.210 -2.913 1.366 -0.007 C3 AGI 16 AG5 C2 C2 C 0 1 Y N N -48.695 -62.360 5.397 -1.780 2.159 0.042 C2 AGI 17 AG5 S8 S8 S 0 1 N N N -47.101 -63.128 5.588 -1.927 3.913 0.111 S8 AGI 18 AG5 O11 O11 O 0 1 N N N -46.541 -63.081 4.248 -3.214 4.187 0.648 O11 AGI 19 AG5 O12 O12 O 0 1 N N N -46.450 -62.420 6.657 -0.724 4.394 0.693 O12 AGI 20 AG5 N9 N9 N 0 1 N N N -47.353 -64.747 6.044 -1.945 4.466 -1.450 N9 AGI 21 AG5 S10 S10 S 0 1 N N N -52.477 -60.017 4.835 -1.598 -2.329 -0.148 S10 AGI 22 AG5 C13 C13 C 0 1 Y N N -52.082 -58.351 4.535 -3.318 -2.697 -0.036 C13 AGI 23 AG5 C19 C19 C 0 1 Y N N -51.404 -58.027 3.354 -4.065 -2.892 -1.191 C19 AGI 24 AG5 C20 C20 C 0 1 Y N N -51.123 -56.697 3.090 -5.412 -3.181 -1.100 C20 AGI 25 AG5 C21 C21 C 0 1 Y N N -51.500 -55.709 4.009 -6.018 -3.274 0.140 C21 AGI 26 AG5 C22 C22 C 0 1 Y N N -52.171 -56.047 5.191 -5.278 -3.080 1.292 C22 AGI 27 AG5 C23 C23 C 0 1 Y N N -52.491 -57.383 5.471 -3.929 -2.797 1.208 C23 AGI 28 AG5 HN15 HN15 H 0 0 N N N -51.810 -64.667 4.369 1.945 1.170 0.050 HN15 AGI 29 AG5 H16 H16 H 0 1 N N N -54.700 -64.145 4.334 3.356 -1.138 0.862 H16 AGI 30 AG5 H16A H16A H 0 0 N N N -53.859 -65.694 3.911 3.373 -1.067 -0.917 H16A AGI 31 AG5 H17 H17 H 0 1 N N N -54.827 -64.684 6.590 4.329 1.219 -0.817 H17 AGI 32 AG5 H17A H17A H 0 0 N N N -55.018 -66.319 5.792 4.312 1.148 0.962 H17A AGI 33 AG5 H24 H24 H 0 1 N N N -52.910 -64.193 7.800 5.891 -0.126 -2.099 H24 AGI 34 AG5 H25 H25 H 0 1 N N N -51.038 -64.935 9.074 8.071 -1.271 -2.125 H25 AGI 35 AG5 H26 H26 H 0 1 N N N -50.067 -67.133 8.783 9.142 -1.927 -0.007 H26 AGI 36 AG5 H27 H27 H 0 1 N N N -51.184 -68.744 7.268 8.033 -1.439 2.137 H27 AGI 37 AG5 H28 H28 H 0 1 N N N -53.154 -67.965 5.983 5.857 -0.286 2.162 H28 AGI 38 AG5 H7 H7 H 0 1 N N N -49.871 -64.150 5.420 0.367 2.163 0.074 H7 AGI 39 AG5 H3 H3 H 0 1 N N N -47.761 -60.461 5.188 -3.887 1.832 -0.002 H3 AGI 40 AG5 HN9 HN9 H 0 1 N N N -47.402 -65.320 5.226 -1.880 3.839 -2.187 HN9 AGI 41 AG5 HN9A HN9A H 0 0 N N N -46.595 -65.053 6.620 -2.021 5.416 -1.627 HN9A AGI 42 AG5 H19 H19 H 0 1 N N N -51.106 -58.800 2.661 -3.592 -2.819 -2.159 H19 AGI 43 AG5 H20 H20 H 0 1 N N N -50.614 -56.422 2.178 -5.993 -3.333 -1.997 H20 AGI 44 AG5 H21 H21 H 0 1 N N N -51.270 -54.674 3.803 -7.073 -3.499 0.209 H21 AGI 45 AG5 H22 H22 H 0 1 N N N -52.444 -55.272 5.892 -5.755 -3.154 2.258 H22 AGI 46 AG5 H23 H23 H 0 1 N N N -53.028 -57.658 6.367 -3.351 -2.649 2.108 H23 AGI 47 # 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 AG5 O14 C1 DOUB N N 1 AG5 C1 N15 SING N N 2 AG5 C1 C6 SING N N 3 AG5 N15 C16 SING N N 4 AG5 C16 C17 SING N N 5 AG5 C17 C18 SING N N 6 AG5 C18 C24 DOUB Y N 7 AG5 C18 C28 SING Y N 8 AG5 C24 C25 SING Y N 9 AG5 C25 C26 DOUB Y N 10 AG5 C26 C27 SING Y N 11 AG5 C27 C28 DOUB Y N 12 AG5 C6 C7 DOUB Y N 13 AG5 C6 C5 SING Y N 14 AG5 C7 C2 SING Y N 15 AG5 C5 N4 DOUB Y N 16 AG5 C5 S10 SING N N 17 AG5 N4 C3 SING Y N 18 AG5 C3 C2 DOUB Y N 19 AG5 C2 S8 SING N N 20 AG5 S8 O11 DOUB N N 21 AG5 S8 O12 DOUB N N 22 AG5 S8 N9 SING N N 23 AG5 S10 C13 SING N N 24 AG5 C13 C19 DOUB Y N 25 AG5 C13 C23 SING Y N 26 AG5 C19 C20 SING Y N 27 AG5 C20 C21 DOUB Y N 28 AG5 C21 C22 SING Y N 29 AG5 C22 C23 DOUB Y N 30 AG5 N15 HN15 SING N N 31 AG5 C16 H16 SING N N 32 AG5 C16 H16A SING N N 33 AG5 C17 H17 SING N N 34 AG5 C17 H17A SING N N 35 AG5 C24 H24 SING N N 36 AG5 C25 H25 SING N N 37 AG5 C26 H26 SING N N 38 AG5 C27 H27 SING N N 39 AG5 C28 H28 SING N N 40 AG5 C7 H7 SING N N 41 AG5 C3 H3 SING N N 42 AG5 N9 HN9 SING N N 43 AG5 N9 HN9A SING N N 44 AG5 C19 H19 SING N N 45 AG5 C20 H20 SING N N 46 AG5 C21 H21 SING N N 47 AG5 C22 H22 SING N N 48 AG5 C23 H23 SING N N 49 # 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 AG5 SMILES ACDLabs 10.04 "O=S(=O)(c2cnc(Sc1ccccc1)c(c2)C(=O)NCCc3ccccc3)N" AG5 SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3" AG5 SMILES CACTVS 3.341 "N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3" AG5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N" AG5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N" AG5 InChI InChI 1.03 "InChI=1S/C20H19N3O3S2/c21-28(25,26)17-13-18(19(24)22-12-11-15-7-3-1-4-8-15)20(23-14-17)27-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,22,24)(H2,21,25,26)" AG5 InChIKey InChI 1.03 MGWPMEUXUFQQAQ-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 AG5 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide" AG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-phenethyl-2-phenylsulfanyl-5-sulfamoyl-pyridine-3-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AG5 "Create component" 2008-11-11 RCSB AG5 "Modify aromatic_flag" 2011-06-04 RCSB AG5 "Modify descriptor" 2011-06-04 RCSB #