data_94S # _chem_comp.id 94S _chem_comp.name "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 Br 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 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 448.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94S _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 5PZX _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 94S C5 C1 C 0 1 N N N 38.434 10.813 -22.283 -0.293 1.712 -0.257 C5 94S 1 94S C8 C2 C 0 1 Y N N 38.875 6.292 -21.825 -4.546 -0.409 0.005 C8 94S 2 94S C9 C3 C 0 1 Y N N 36.109 13.374 -22.212 2.801 1.112 0.596 C9 94S 3 94S C10 C4 C 0 1 Y N N 33.902 12.689 -21.607 4.339 -0.649 0.078 C10 94S 4 94S C2 C5 C 0 1 Y N N 39.074 8.477 -22.741 -2.454 0.774 -0.531 C2 94S 5 94S C11 C6 C 0 1 Y N N 39.848 6.429 -22.731 -3.654 -0.324 0.995 C11 94S 6 94S C15 C7 C 0 1 Y N N 33.398 13.416 -22.677 3.927 -1.340 1.208 C15 94S 7 94S C12 C8 C 0 1 Y N N 35.278 12.688 -21.389 3.775 0.575 -0.225 C12 94S 8 94S C17 C9 C 0 1 N N N 32.983 11.929 -20.695 5.400 -1.234 -0.818 C17 94S 9 94S C18 C10 C 0 1 Y N N 35.608 14.098 -23.275 2.393 0.428 1.727 C18 94S 10 94S C19 C11 C 0 1 Y N N 34.242 14.125 -23.507 2.954 -0.797 2.034 C19 94S 11 94S C22 C12 C 0 1 N N N 32.095 12.870 -19.897 4.751 -2.191 -1.820 C22 94S 12 94S C23 C13 C 0 1 N N N 31.472 13.815 -24.044 4.008 -3.199 2.688 C23 94S 13 94S C24 C14 C 0 1 N N N 31.204 12.107 -19.015 3.823 -1.405 -2.749 C24 94S 14 94S C25 C15 C 0 1 N N N 32.944 13.847 -19.104 5.839 -2.878 -2.647 C25 94S 15 94S N3 N1 N 0 1 N N N 38.477 12.102 -22.748 0.766 2.382 -0.753 N3 94S 16 94S N6 N2 N 0 1 N N N 39.015 9.827 -23.086 -1.363 1.470 -1.040 N6 94S 17 94S N7 N3 N 0 1 Y N N 39.974 7.689 -23.261 -2.543 0.316 0.678 N7 94S 18 94S O13 O1 O 0 1 N N N 38.046 13.041 -20.515 1.583 3.200 1.428 O13 94S 19 94S O14 O2 O 0 1 N N N 38.434 14.532 -22.443 3.029 3.357 -0.605 O14 94S 20 94S O16 O3 O 0 1 N N N 37.886 10.569 -21.217 -0.282 1.322 0.894 O16 94S 21 94S O21 O4 O 0 1 N N N 32.022 13.373 -22.818 4.480 -2.545 1.508 O21 94S 22 94S S1 S1 S 0 1 N N N 37.847 13.348 -21.897 2.084 2.673 0.207 S1 94S 23 94S S4 S2 S 0 1 Y N N 38.035 7.749 -21.572 -3.872 0.399 -1.408 S4 94S 24 94S BR2 BR1 BR 0 0 N N N 38.372 4.750 -20.879 -6.234 -1.257 0.101 BR2 94S 25 94S H1 H1 H 0 1 N N N 40.487 5.610 -23.024 -3.828 -0.743 1.975 H1 94S 26 94S H2 H2 H 0 1 N N N 35.687 12.135 -20.556 4.095 1.114 -1.105 H2 94S 27 94S H3 H3 H 0 1 N N N 32.349 11.264 -21.299 5.903 -0.431 -1.357 H3 94S 28 94S H4 H4 H 0 1 N N N 33.586 11.328 -19.998 6.126 -1.777 -0.215 H4 94S 29 94S H5 H5 H 0 1 N N N 36.278 14.642 -23.924 1.636 0.851 2.370 H5 94S 30 94S H6 H6 H 0 1 N N N 33.841 14.697 -24.331 2.634 -1.331 2.917 H6 94S 31 94S H7 H7 H 0 1 N N N 31.483 13.446 -20.606 4.174 -2.943 -1.282 H7 94S 32 94S H8 H8 H 0 1 N N N 30.376 13.723 -24.009 4.530 -4.148 2.810 H8 94S 33 94S H9 H9 H 0 1 N N N 31.746 14.867 -24.211 4.196 -2.566 3.555 H9 94S 34 94S H10 H10 H 0 1 N N N 31.866 13.199 -24.866 2.937 -3.383 2.598 H10 94S 35 94S H11 H11 H 0 1 N N N 30.569 12.801 -18.445 3.361 -2.087 -3.463 H11 94S 36 94S H12 H12 H 0 1 N N N 30.570 11.443 -19.620 3.048 -0.916 -2.160 H12 94S 37 94S H13 H13 H 0 1 N N N 31.806 11.505 -18.318 4.401 -0.653 -3.287 H13 94S 38 94S H14 H14 H 0 1 N N N 32.290 14.521 -18.532 6.499 -3.438 -1.985 H14 94S 39 94S H15 H15 H 0 1 N N N 33.593 13.291 -18.411 5.377 -3.560 -3.361 H15 94S 40 94S H16 H16 H 0 1 N N N 33.565 14.437 -19.794 6.416 -2.126 -3.185 H16 94S 41 94S H17 H17 H 0 1 N N N 38.906 12.285 -23.633 0.757 2.693 -1.672 H17 94S 42 94S H18 H18 H 0 1 N N N 39.412 10.106 -23.960 -1.373 1.781 -1.959 H18 94S 43 # 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 94S C23 O21 SING N N 1 94S C19 C18 DOUB Y N 2 94S C19 C15 SING Y N 3 94S C18 C9 SING Y N 4 94S N7 C2 DOUB Y N 5 94S N7 C11 SING Y N 6 94S N6 C2 SING N N 7 94S N6 C5 SING N N 8 94S O21 C15 SING N N 9 94S N3 C5 SING N N 10 94S N3 S1 SING N N 11 94S C2 S4 SING Y N 12 94S C11 C8 DOUB Y N 13 94S C15 C10 DOUB Y N 14 94S O14 S1 DOUB N N 15 94S C5 O16 DOUB N N 16 94S C9 S1 SING N N 17 94S C9 C12 DOUB Y N 18 94S S1 O13 DOUB N N 19 94S C8 S4 SING Y N 20 94S C8 BR2 SING N N 21 94S C10 C12 SING Y N 22 94S C10 C17 SING N N 23 94S C17 C22 SING N N 24 94S C22 C25 SING N N 25 94S C22 C24 SING N N 26 94S C11 H1 SING N N 27 94S C12 H2 SING N N 28 94S C17 H3 SING N N 29 94S C17 H4 SING N N 30 94S C18 H5 SING N N 31 94S C19 H6 SING N N 32 94S C22 H7 SING N N 33 94S C23 H8 SING N N 34 94S C23 H9 SING N N 35 94S C23 H10 SING N N 36 94S C24 H11 SING N N 37 94S C24 H12 SING N N 38 94S C24 H13 SING N N 39 94S C25 H14 SING N N 40 94S C25 H15 SING N N 41 94S C25 H16 SING N N 42 94S N3 H17 SING N N 43 94S N6 H18 SING N N 44 # 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 94S SMILES ACDLabs 12.01 "C(=O)(NS(c1cc(CC(C)C)c(cc1)OC)(=O)=O)Nc2sc(Br)cn2" 94S InChI InChI 1.03 "InChI=1S/C15H18BrN3O4S2/c1-9(2)6-10-7-11(4-5-12(10)23-3)25(21,22)19-14(20)18-15-17-8-13(16)24-15/h4-5,7-9H,6H2,1-3H3,(H2,17,18,19,20)" 94S InChIKey InChI 1.03 GZFAENKHYGPKQV-UHFFFAOYSA-N 94S SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1CC(C)C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 94S SMILES CACTVS 3.385 "COc1ccc(cc1CC(C)C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 94S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1cc(ccc1OC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br" 94S SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1cc(ccc1OC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br" # 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 94S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide" 94S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-bromanyl-1,3-thiazol-2-yl)-3-[4-methoxy-3-(2-methylpropyl)phenyl]sulfonyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 94S "Create component" 2017-04-03 RCSB 94S "Initial release" 2019-01-09 RCSB #