data_GFW # _chem_comp.id GFW _chem_comp.name "ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _chem_comp.pdbx_modified_date 2018-12-21 _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 396.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GFW _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 6HO1 _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 GFW C4 C1 C 0 1 N N N -26.654 5.510 -4.860 -4.914 1.132 -1.027 C4 GFW 1 GFW C14 C2 C 0 1 N N N -29.992 16.386 -5.353 5.070 0.151 -0.193 C14 GFW 2 GFW C5 C3 C 0 1 Y N N -27.070 6.798 -4.188 -3.697 1.245 -0.145 C5 GFW 3 GFW C6 C4 C 0 1 Y N N -27.762 8.964 -3.997 -1.633 0.790 0.565 C6 GFW 4 GFW C11 C5 C 0 1 Y N N -28.236 12.807 -5.689 2.100 -1.239 0.404 C11 GFW 5 GFW C7 C6 C 0 1 Y N N -27.546 8.724 -2.655 -1.927 1.713 1.503 C7 GFW 6 GFW C8 C7 C 0 1 Y N N -27.997 10.285 -4.561 -0.331 0.082 0.509 C8 GFW 7 GFW C9 C8 C 0 1 Y N N -28.415 11.333 -3.761 -0.090 -0.862 -0.487 C9 GFW 8 GFW C10 C9 C 0 1 Y N N -28.536 12.602 -4.345 1.123 -1.518 -0.535 C10 GFW 9 GFW C12 C10 C 0 1 Y N N -27.812 11.751 -6.484 1.867 -0.303 1.395 C12 GFW 10 GFW C13 C11 C 0 1 Y N N -27.684 10.488 -5.919 0.657 0.359 1.452 C13 GFW 11 GFW N1 N1 N 0 1 Y N N -27.515 7.898 -4.809 -2.612 0.570 -0.301 N1 GFW 12 GFW N2 N2 N 0 1 N N N -29.971 15.027 -5.871 4.655 -1.189 -0.617 N2 GFW 13 GFW C3 C12 C 0 1 N N N -27.651 4.445 -4.469 -5.838 0.076 -0.476 C3 GFW 14 GFW C1 C13 C 0 1 N N N -27.971 1.315 -4.323 -9.095 -1.399 -1.363 C1 GFW 15 GFW C2 C14 C 0 1 N N N -28.286 2.367 -3.261 -7.833 -1.227 -0.516 C2 GFW 16 GFW O1 O1 O 0 1 N N N -27.433 3.529 -3.382 -6.992 -0.198 -1.103 O1 GFW 17 GFW O2 O2 O 0 1 N N N -28.681 4.322 -5.081 -5.539 -0.523 0.530 O2 GFW 18 GFW S1 S1 S 0 1 Y N N -27.069 7.045 -2.484 -3.562 2.293 1.199 S1 GFW 19 GFW S2 S2 S 0 1 N N N -28.394 14.471 -6.344 3.644 -2.085 0.341 S2 GFW 20 GFW O3 O3 O 0 1 N N N -28.416 14.300 -7.834 4.185 -2.032 1.655 O3 GFW 21 GFW O4 O4 O 0 1 N N N -27.112 14.995 -5.951 3.407 -3.302 -0.353 O4 GFW 22 GFW C15 C15 C 0 1 N N N -29.968 17.427 -6.467 6.264 0.605 -1.035 C15 GFW 23 GFW C16 C16 C 0 1 N N N -31.246 17.670 -7.249 6.697 2.004 -0.592 C16 GFW 24 GFW C17 C17 C 0 1 N N N -31.056 17.034 -8.587 7.966 2.408 -1.346 C17 GFW 25 GFW C18 C18 C 0 1 N N N -32.513 17.158 -6.596 5.581 3.004 -0.901 C18 GFW 26 GFW H1 H1 H 0 1 N N N -25.647 5.221 -4.525 -5.433 2.090 -1.055 H1 GFW 27 GFW H2 H2 H 0 1 N N N -26.654 5.640 -5.952 -4.607 0.855 -2.036 H2 GFW 28 GFW H3 H3 H 0 1 N N N -29.111 16.534 -4.711 4.242 0.847 -0.331 H3 GFW 29 GFW H4 H4 H 0 1 N N N -30.907 16.524 -4.758 5.354 0.128 0.859 H4 GFW 30 GFW H5 H5 H 0 1 N N N -27.652 9.441 -1.854 -1.275 2.039 2.300 H5 GFW 31 GFW H6 H6 H 0 1 N N N -28.642 11.178 -2.716 -0.853 -1.081 -1.221 H6 GFW 32 GFW H7 H7 H 0 1 N N N -28.868 13.434 -3.742 1.311 -2.249 -1.307 H7 GFW 33 GFW H8 H8 H 0 1 N N N -27.585 11.909 -7.528 2.633 -0.089 2.126 H8 GFW 34 GFW H9 H9 H 0 1 N N N -27.344 9.660 -6.523 0.476 1.090 2.226 H9 GFW 35 GFW H10 H10 H 0 1 N N N -30.571 14.986 -6.670 4.973 -1.552 -1.458 H10 GFW 36 GFW H11 H11 H 0 1 N N N -28.640 0.452 -4.195 -9.642 -0.457 -1.395 H11 GFW 37 GFW H12 H12 H 0 1 N N N -28.119 1.748 -5.323 -8.816 -1.691 -2.375 H12 GFW 38 GFW H13 H13 H 0 1 N N N -26.926 0.988 -4.216 -9.726 -2.171 -0.922 H13 GFW 39 GFW H14 H14 H 0 1 N N N -29.334 2.682 -3.373 -8.111 -0.934 0.496 H14 GFW 40 GFW H15 H15 H 0 1 N N N -28.141 1.922 -2.266 -7.285 -2.169 -0.484 H15 GFW 41 GFW H16 H16 H 0 1 N N N -29.198 17.115 -7.188 7.091 -0.092 -0.897 H16 GFW 42 GFW H17 H17 H 0 1 N N N -29.677 18.385 -6.012 5.980 0.628 -2.087 H17 GFW 43 GFW H18 H18 H 0 1 N N N -31.353 18.755 -7.395 6.896 2.001 0.479 H18 GFW 44 GFW H19 H19 H 0 1 N N N -30.133 17.416 -9.047 8.274 3.405 -1.031 H19 GFW 45 GFW H20 H20 H 0 1 N N N -30.982 15.943 -8.467 8.761 1.695 -1.126 H20 GFW 46 GFW H21 H21 H 0 1 N N N -31.914 17.274 -9.232 7.767 2.411 -2.417 H21 GFW 47 GFW H22 H22 H 0 1 N N N -32.638 17.635 -5.613 5.382 3.007 -1.973 H22 GFW 48 GFW H23 H23 H 0 1 N N N -33.377 17.399 -7.233 4.677 2.717 -0.364 H23 GFW 49 GFW H24 H24 H 0 1 N N N -32.445 16.068 -6.468 5.889 4.001 -0.586 H24 GFW 50 # 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 GFW C17 C16 SING N N 1 GFW O3 S2 DOUB N N 2 GFW C16 C18 SING N N 3 GFW C16 C15 SING N N 4 GFW C12 C13 DOUB Y N 5 GFW C12 C11 SING Y N 6 GFW C15 C14 SING N N 7 GFW S2 O4 DOUB N N 8 GFW S2 N2 SING N N 9 GFW S2 C11 SING N N 10 GFW C13 C8 SING Y N 11 GFW N2 C14 SING N N 12 GFW C11 C10 DOUB Y N 13 GFW O2 C3 DOUB N N 14 GFW C4 C3 SING N N 15 GFW C4 C5 SING N N 16 GFW N1 C5 DOUB Y N 17 GFW N1 C6 SING Y N 18 GFW C8 C6 SING N N 19 GFW C8 C9 DOUB Y N 20 GFW C3 O1 SING N N 21 GFW C10 C9 SING Y N 22 GFW C1 C2 SING N N 23 GFW C5 S1 SING Y N 24 GFW C6 C7 DOUB Y N 25 GFW O1 C2 SING N N 26 GFW C7 S1 SING Y N 27 GFW C4 H1 SING N N 28 GFW C4 H2 SING N N 29 GFW C14 H3 SING N N 30 GFW C14 H4 SING N N 31 GFW C7 H5 SING N N 32 GFW C9 H6 SING N N 33 GFW C10 H7 SING N N 34 GFW C12 H8 SING N N 35 GFW C13 H9 SING N N 36 GFW N2 H10 SING N N 37 GFW C1 H11 SING N N 38 GFW C1 H12 SING N N 39 GFW C1 H13 SING N N 40 GFW C2 H14 SING N N 41 GFW C2 H15 SING N N 42 GFW C15 H16 SING N N 43 GFW C15 H17 SING N N 44 GFW C16 H18 SING N N 45 GFW C17 H19 SING N N 46 GFW C17 H20 SING N N 47 GFW C17 H21 SING N N 48 GFW C18 H22 SING N N 49 GFW C18 H23 SING N N 50 GFW C18 H24 SING N N 51 # 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 GFW InChI InChI 1.03 "InChI=1S/C18H24N2O4S2/c1-4-24-18(21)11-17-20-16(12-25-17)14-5-7-15(8-6-14)26(22,23)19-10-9-13(2)3/h5-8,12-13,19H,4,9-11H2,1-3H3" GFW InChIKey InChI 1.03 BNWOHTVYARXZJA-UHFFFAOYSA-N GFW SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(C)C" GFW SMILES CACTVS 3.385 "CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(C)C" GFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C" GFW SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C" # 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 GFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GFW "Create component" 2018-09-17 RCSB GFW "Initial release" 2018-12-26 RCSB #