data_95S # _chem_comp.id 95S _chem_comp.name "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 Br N3 O4 S3" _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 440.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95S _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 5Q05 _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 95S C7 C1 C 0 1 N N N 45.141 3.771 -21.721 -0.449 1.857 0.084 C7 95S 1 95S C8 C2 C 0 1 Y N N 46.757 0.738 -19.621 3.549 1.253 -1.121 C8 95S 2 95S C10 C3 C 0 1 Y N N 49.084 0.491 -19.715 3.758 -0.936 -0.478 C10 95S 3 95S C3 C4 C 0 1 Y N N 44.508 6.151 -21.482 -2.593 0.890 -0.218 C3 95S 4 95S C2 C5 C 0 1 Y N N 47.006 0.926 -20.983 2.771 1.328 -0.039 C2 95S 5 95S C14 C6 C 0 1 Y N N 43.608 8.133 -21.196 -3.398 -0.948 0.756 C14 95S 6 95S C13 C7 C 0 1 Y N N 43.451 7.652 -19.954 -4.484 -0.669 0.032 C13 95S 7 95S C12 C8 C 0 1 Y N N 47.957 0.491 -18.888 4.090 0.003 -1.364 C12 95S 8 95S C18 C9 C 0 1 N N N 50.503 0.258 -19.273 4.216 -2.371 -0.519 C18 95S 9 95S C20 C10 C 0 1 N N N 48.019 0.245 -17.423 4.988 -0.276 -2.543 C20 95S 10 95S C22 C11 C 0 1 N N N 51.250 -0.679 -20.163 5.523 -2.512 0.264 C22 95S 11 95S C23 C12 C 0 1 N N N 51.019 -2.850 -21.019 7.176 -4.115 0.930 C23 95S 12 95S N11 N1 N 0 1 Y N N 44.219 7.276 -22.082 -2.401 -0.095 0.601 N11 95S 13 95S N4 N2 N 0 1 N N N 45.790 2.845 -22.525 0.458 2.811 -0.202 N4 95S 14 95S N9 N3 N 0 1 N N N 45.121 5.097 -22.178 -1.659 1.878 -0.509 N9 95S 15 95S O15 O1 O 0 1 N N N 46.333 0.587 -23.338 1.714 2.599 1.911 O15 95S 16 95S O16 O2 O 0 1 N N N 44.583 0.918 -21.629 2.673 3.883 -0.007 O16 95S 17 95S O17 O3 O 0 1 N N N 44.628 3.437 -20.655 -0.175 0.974 0.874 O17 95S 18 95S O21 O4 O 0 1 N N N 50.784 -1.991 -19.915 5.957 -3.873 0.224 O21 95S 19 95S S1 S1 S 0 1 N N N 45.870 1.244 -22.155 1.947 2.781 0.521 S1 95S 20 95S S5 S2 S 0 1 Y N N 44.062 6.056 -19.808 -4.160 0.794 -0.895 S5 95S 21 95S S6 S3 S 0 1 Y N N 48.666 0.783 -21.379 2.694 -0.246 0.742 S6 95S 22 95S BR19 BR1 BR 0 0 N N N 42.683 8.511 -18.466 -6.088 -1.669 0.005 BR19 95S 23 95S H1 H1 H 0 1 N N N 45.774 0.775 -19.176 3.737 2.103 -1.760 H1 95S 24 95S H2 H2 H 0 1 N N N 43.279 9.122 -21.480 -3.339 -1.802 1.415 H2 95S 25 95S H3 H3 H 0 1 N N N 50.488 -0.162 -18.257 3.453 -3.009 -0.072 H3 95S 26 95S H4 H4 H 0 1 N N N 51.029 1.224 -19.262 4.378 -2.671 -1.555 H4 95S 27 95S H5 H5 H 0 1 N N N 48.149 1.201 -16.895 6.025 -0.098 -2.259 H5 95S 28 95S H6 H6 H 0 1 N N N 47.085 -0.232 -17.092 4.869 -1.314 -2.852 H6 95S 29 95S H7 H7 H 0 1 N N N 48.869 -0.416 -17.198 4.719 0.383 -3.368 H7 95S 30 95S H8 H8 H 0 1 N N N 52.327 -0.619 -19.946 6.285 -1.875 -0.184 H8 95S 31 95S H9 H9 H 0 1 N N N 51.072 -0.414 -21.216 5.360 -2.213 1.299 H9 95S 32 95S H10 H10 H 0 1 N N N 50.643 -3.857 -20.787 7.437 -5.170 0.852 H10 95S 33 95S H11 H11 H 0 1 N N N 50.497 -2.459 -21.905 7.973 -3.510 0.496 H11 95S 34 95S H12 H12 H 0 1 N N N 52.099 -2.899 -21.222 7.048 -3.849 1.979 H12 95S 35 95S H13 H13 H 0 1 N N N 46.228 3.164 -23.365 0.239 3.515 -0.832 H13 95S 36 95S H14 H14 H 0 1 N N N 45.568 5.303 -23.048 -1.878 2.582 -1.139 H14 95S 37 # 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 95S O15 S1 DOUB N N 1 95S N4 S1 SING N N 2 95S N4 C7 SING N N 3 95S N9 C7 SING N N 4 95S N9 C3 SING N N 5 95S S1 O16 DOUB N N 6 95S S1 C2 SING N N 7 95S N11 C3 DOUB Y N 8 95S N11 C14 SING Y N 9 95S C7 O17 DOUB N N 10 95S C3 S5 SING Y N 11 95S S6 C2 SING Y N 12 95S S6 C10 SING Y N 13 95S C14 C13 DOUB Y N 14 95S C23 O21 SING N N 15 95S C2 C8 DOUB Y N 16 95S C22 O21 SING N N 17 95S C22 C18 SING N N 18 95S C13 S5 SING Y N 19 95S C13 BR19 SING N N 20 95S C10 C18 SING N N 21 95S C10 C12 DOUB Y N 22 95S C8 C12 SING Y N 23 95S C12 C20 SING N N 24 95S C8 H1 SING N N 25 95S C14 H2 SING N N 26 95S C18 H3 SING N N 27 95S C18 H4 SING N N 28 95S C20 H5 SING N N 29 95S C20 H6 SING N N 30 95S C20 H7 SING N N 31 95S C22 H8 SING N N 32 95S C22 H9 SING N N 33 95S C23 H10 SING N N 34 95S C23 H11 SING N N 35 95S C23 H12 SING N N 36 95S N4 H13 SING N N 37 95S N9 H14 SING N N 38 # 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 95S SMILES ACDLabs 12.01 "C(=O)(NS(c1cc(c(CCOC)s1)C)(=O)=O)Nc2sc(cn2)Br" 95S InChI InChI 1.03 "InChI=1S/C12H14BrN3O4S3/c1-7-5-10(21-8(7)3-4-20-2)23(18,19)16-11(17)15-12-14-6-9(13)22-12/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17)" 95S InChIKey InChI 1.03 GYLXXAGXBDRUHI-UHFFFAOYSA-N 95S SMILES_CANONICAL CACTVS 3.385 "COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 95S SMILES CACTVS 3.385 "COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 95S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br" 95S SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(sc1CCOC)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 95S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide" 95S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-bromanyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]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 95S "Create component" 2017-04-03 RCSB 95S "Initial release" 2019-01-09 RCSB #