data_STB # _chem_comp.id STB _chem_comp.name "4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 1999-07-08 _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 317.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code STB _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 N _chem_comp.pdbx_model_coordinates_db_code 1OKN _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 STB C1 C1 C 0 1 Y N N -4.622 4.950 14.824 -0.944 -0.077 1.687 C1 STB 1 STB C2 C2 C 0 1 Y N N -6.021 4.939 15.199 -1.739 -0.306 2.811 C2 STB 2 STB C3 C3 C 0 1 Y N N -6.567 3.809 15.935 -1.181 -0.247 4.071 C3 STB 3 STB C4 C4 C 0 1 Y N N -5.718 2.683 16.298 0.164 0.039 4.222 C4 STB 4 STB C5 C5 C 0 1 Y N N -4.320 2.698 15.901 0.956 0.272 3.112 C5 STB 5 STB C6 C6 C 0 1 Y N N -3.774 3.827 15.169 0.411 0.210 1.846 C6 STB 6 STB C7 C7 C 0 1 N N N -4.049 6.128 14.173 -1.536 -0.140 0.333 C7 STB 7 STB O7 O7 O 0 1 N N N -4.645 7.069 13.780 -2.718 -0.392 0.198 O7 STB 8 STB N N N 0 1 N N N -2.594 6.178 13.994 -0.766 0.081 -0.749 N STB 9 STB "C1'" "C1'" C 0 1 N N N -2.007 7.369 13.330 -1.353 0.018 -2.090 "C1'" STB 10 STB "C2'" "C2'" C 0 1 N N N -1.247 8.246 14.337 -0.271 0.306 -3.134 "C2'" STB 11 STB "C3'" "C3'" C 0 1 N N N -1.230 9.720 13.900 -0.884 0.241 -4.534 "C3'" STB 12 STB "C4'" "C4'" C 0 1 N N N -0.765 10.652 15.040 0.197 0.529 -5.578 "C4'" STB 13 STB "N5'" "N5'" N 0 1 N N N 0.564 11.241 14.734 -0.391 0.467 -6.922 "N5'" STB 14 STB "C6'" "C6'" C 0 1 N N N 1.461 10.726 15.766 0.693 0.751 -7.871 "C6'" STB 15 STB "S7'" "S7'" S 0 1 N N N 3.167 10.575 15.613 1.505 -0.800 -8.344 "S7'" STB 16 STB S S S 0 1 N N N -6.318 1.412 17.235 0.869 0.114 5.834 S STB 17 STB O1S O1S O 0 1 N N N -6.027 1.505 18.592 -0.213 0.373 6.718 O1S STB 18 STB O2S O2S O 0 1 N N N -7.834 1.473 16.899 2.037 0.914 5.708 O2S STB 19 STB N3S N3S N 0 1 N N N -5.624 0.208 16.733 1.404 -1.406 6.212 N3S STB 20 STB H2 H2 H 0 1 N N N -6.668 5.788 14.924 -2.789 -0.531 2.695 H2 STB 21 STB H3 H3 H 0 1 N N N -7.632 3.805 16.219 -1.794 -0.424 4.941 H3 STB 22 STB H5 H5 H 0 1 N N N -3.668 1.845 16.157 2.006 0.495 3.236 H5 STB 23 STB H6 H6 H 0 1 N N N -2.711 3.831 14.873 1.032 0.389 0.980 H6 STB 24 STB HN HN H 0 1 N N N -2.009 5.409 14.320 0.176 0.282 -0.641 HN STB 25 STB "H1'1" "1H1'" H 0 0 N N N -1.361 7.081 12.467 -1.766 -0.975 -2.260 "H1'1" STB 26 STB "H1'2" "2H1'" H 0 0 N N N -2.779 7.953 12.777 -2.146 0.761 -2.175 "H1'2" STB 27 STB "H2'1" "1H2'" H 0 0 N N N -1.655 8.130 15.368 0.141 1.300 -2.964 "H2'1" STB 28 STB "H2'2" "2H2'" H 0 0 N N N -0.215 7.861 14.515 0.521 -0.435 -3.049 "H2'2" STB 29 STB "H3'1" "1H3'" H 0 0 N N N -0.614 9.863 12.981 -1.297 -0.752 -4.704 "H3'1" STB 30 STB "H3'2" "2H3'" H 0 0 N N N -2.220 10.035 13.497 -1.677 0.984 -4.619 "H3'2" STB 31 STB "H4'1" "1H4'" H 0 0 N N N -1.522 11.438 15.263 0.610 1.523 -5.408 "H4'1" STB 32 STB "H4'2" "2H4'" H 0 0 N N N -0.767 10.130 16.025 0.990 -0.213 -5.493 "H4'2" STB 33 STB HN5 HN5 H 0 1 N N N 0.556 12.258 14.665 -0.665 -0.491 -7.074 HN5 STB 34 STB "H6'1" "1H6'" H 0 0 N N N 1.275 11.333 16.682 0.283 1.231 -8.759 "H6'1" STB 35 STB "H6'2" "2H6'" H 0 0 N N N 1.075 9.719 16.050 1.421 1.413 -7.403 "H6'2" STB 36 STB HS7 HS7 H 0 1 N N N 3.750 10.240 16.284 2.437 -0.328 -9.190 HS7 STB 37 STB HN31 1HN3 H 0 0 N N N -5.986 -0.559 17.298 1.828 -1.573 7.068 HN31 STB 38 STB HN32 2HN3 H 0 0 N N N -4.606 0.283 16.741 1.290 -2.132 5.578 HN32 STB 39 # 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 STB C1 C2 DOUB Y N 1 STB C1 C6 SING Y N 2 STB C1 C7 SING N N 3 STB C2 C3 SING Y N 4 STB C2 H2 SING N N 5 STB C3 C4 DOUB Y N 6 STB C3 H3 SING N N 7 STB C4 C5 SING Y N 8 STB C4 S SING N N 9 STB C5 C6 DOUB Y N 10 STB C5 H5 SING N N 11 STB C6 H6 SING N N 12 STB C7 O7 DOUB N N 13 STB C7 N SING N N 14 STB N "C1'" SING N N 15 STB N HN SING N N 16 STB "C1'" "C2'" SING N N 17 STB "C1'" "H1'1" SING N N 18 STB "C1'" "H1'2" SING N N 19 STB "C2'" "C3'" SING N N 20 STB "C2'" "H2'1" SING N N 21 STB "C2'" "H2'2" SING N N 22 STB "C3'" "C4'" SING N N 23 STB "C3'" "H3'1" SING N N 24 STB "C3'" "H3'2" SING N N 25 STB "C4'" "N5'" SING N N 26 STB "C4'" "H4'1" SING N N 27 STB "C4'" "H4'2" SING N N 28 STB "N5'" "C6'" SING N N 29 STB "N5'" HN5 SING N N 30 STB "C6'" "S7'" SING N N 31 STB "C6'" "H6'1" SING N N 32 STB "C6'" "H6'2" SING N N 33 STB "S7'" HS7 SING N N 34 STB S O1S DOUB N N 35 STB S O2S DOUB N N 36 STB S N3S SING N N 37 STB N3S HN31 SING N N 38 STB N3S HN32 SING N N 39 # 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 STB SMILES ACDLabs 10.04 "O=S(=O)(N)c1ccc(C(=O)NCCCCNCS)cc1" STB SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS" STB SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS" STB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N" STB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N" STB InChI InChI 1.03 "InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)" STB InChIKey InChI 1.03 XLYYIFIRODREFK-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 STB "SYSTEMATIC NAME" ACDLabs 10.04 "4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide" STB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]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 STB "Create component" 1999-07-08 EBI STB "Modify descriptor" 2011-06-04 RCSB #