data_GHN # _chem_comp.id GHN _chem_comp.name "ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 F3 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 422.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHN _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 6HO2 _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 GHN C4 C1 C 0 1 N N N -5.301 -26.357 3.694 -5.294 1.190 -1.036 C4 GHN 1 GHN C14 C2 C 0 1 N N N -16.048 -29.716 3.080 4.637 -0.156 -0.235 C14 GHN 2 GHN C5 C3 C 0 1 Y N N -6.581 -26.777 4.305 -4.069 1.270 -0.163 C5 GHN 3 GHN C6 C4 C 0 1 Y N N -8.732 -27.483 4.385 -2.020 0.744 0.544 C6 GHN 4 GHN C11 C5 C 0 1 Y N N -12.547 -28.008 2.628 1.626 -1.438 0.398 C11 GHN 5 GHN C7 C6 C 0 1 Y N N -8.479 -27.368 5.746 -2.270 1.694 1.467 C7 GHN 6 GHN C8 C7 C 0 1 Y N N -10.051 -27.725 3.783 -0.748 -0.018 0.493 C8 GHN 7 GHN C9 C8 C 0 1 Y N N -10.228 -27.434 2.410 0.256 0.235 1.426 C9 GHN 8 GHN C10 C9 C 0 1 Y N N -11.467 -27.588 1.854 1.438 -0.476 1.374 C10 GHN 9 GHN C12 C10 C 0 1 Y N N -12.405 -28.291 3.994 0.633 -1.693 -0.531 C12 GHN 10 GHN C13 C11 C 0 1 Y N N -11.127 -28.131 4.549 -0.552 -0.988 -0.488 C13 GHN 11 GHN N1 N1 N 0 1 Y N N -7.689 -27.113 3.614 -3.012 0.548 -0.313 N1 GHN 12 GHN N2 N2 N 0 1 N N N -14.724 -29.707 2.522 4.174 -1.485 -0.642 N2 GHN 13 GHN C3 C12 C 0 1 N N N -4.250 -27.393 4.010 -6.256 0.183 -0.461 C3 GHN 14 GHN C1 C13 C 0 1 N N N -1.040 -27.421 5.870 -9.576 -1.175 -1.302 C1 GHN 15 GHN C2 C14 C 0 1 N N N -2.227 -28.147 5.255 -8.302 -1.039 -0.465 C2 GHN 16 GHN O1 O1 O 0 1 N N N -3.325 -27.213 5.093 -7.425 -0.056 -1.076 O1 GHN 17 GHN O2 O2 O 0 1 N N N -4.169 -28.417 3.358 -5.975 -0.410 0.554 O2 GHN 18 GHN S1 S1 S 0 1 Y N N -6.818 -26.884 6.006 -3.883 2.334 1.161 S1 GHN 19 GHN S2 S2 S 0 1 N N N -14.125 -28.167 1.956 3.141 -2.337 0.333 S2 GHN 20 GHN O3 O3 O 0 1 N N N -14.812 -26.991 2.387 3.692 -2.289 1.641 O3 GHN 21 GHN O4 O4 O 0 1 N N N -13.994 -28.299 0.494 2.857 -3.552 -0.348 O4 GHN 22 GHN C15 C15 C 0 1 N N N -17.179 -29.606 2.078 5.839 0.249 -1.089 C15 GHN 23 GHN C16 C16 C 0 1 N N N -17.219 -30.782 1.177 6.323 1.637 -0.664 C16 GHN 24 GHN F1 F1 F 0 1 N N N -16.878 -31.843 1.914 6.696 1.608 0.684 F1 GHN 25 GHN F2 F2 F 0 1 N N N -16.391 -30.580 0.192 7.422 2.008 -1.445 F2 GHN 26 GHN F3 F3 F 0 1 N N N -18.446 -30.962 0.775 5.291 2.565 -0.841 F3 GHN 27 GHN H1 H1 H 0 1 N N N -4.996 -25.383 4.106 -5.775 2.168 -1.078 H1 GHN 28 GHN H2 H2 H 0 1 N N N -5.421 -26.273 2.604 -5.005 0.884 -2.041 H2 GHN 29 GHN H3 H3 H 0 1 N N N -16.128 -28.868 3.776 3.832 0.567 -0.373 H3 GHN 30 GHN H4 H4 H 0 1 N N N -16.176 -30.658 3.633 4.928 -0.179 0.816 H4 GHN 31 GHN H5 H5 H 0 1 N N N -9.201 -27.550 6.528 -1.601 2.007 2.255 H5 GHN 32 GHN H6 H6 H 0 1 N N N -9.396 -27.095 1.810 0.110 0.986 2.188 H6 GHN 33 GHN H7 H7 H 0 1 N N N -11.611 -27.382 0.804 2.216 -0.281 2.096 H7 GHN 34 GHN H8 H8 H 0 1 N N N -13.243 -28.618 4.592 0.786 -2.445 -1.291 H8 GHN 35 GHN H9 H9 H 0 1 N N N -10.980 -28.330 5.600 -1.327 -1.188 -1.214 H9 GHN 36 GHN H10 H10 H 0 1 N N N -14.717 -30.339 1.747 4.473 -1.867 -1.482 H10 GHN 37 GHN H11 H11 H 0 1 N N N -0.204 -28.125 5.995 -10.235 -1.913 -0.844 H11 GHN 38 GHN H12 H12 H 0 1 N N N -0.731 -26.598 5.209 -10.086 -0.213 -1.347 H12 GHN 39 GHN H13 H13 H 0 1 N N N -1.327 -27.015 6.851 -9.316 -1.497 -2.310 H13 GHN 40 GHN H14 H14 H 0 1 N N N -2.538 -28.969 5.916 -8.562 -0.718 0.543 H14 GHN 41 GHN H15 H15 H 0 1 N N N -1.942 -28.553 4.273 -7.793 -2.002 -0.420 H15 GHN 42 GHN H16 H16 H 0 1 N N N -17.036 -28.697 1.475 6.643 -0.474 -0.950 H16 GHN 43 GHN H17 H17 H 0 1 N N N -18.133 -29.539 2.621 5.548 0.272 -2.139 H17 GHN 44 # 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 GHN F2 C16 SING N N 1 GHN O4 S2 DOUB N N 2 GHN F3 C16 SING N N 3 GHN C16 F1 SING N N 4 GHN C16 C15 SING N N 5 GHN C10 C9 DOUB Y N 6 GHN C10 C11 SING Y N 7 GHN S2 O3 DOUB N N 8 GHN S2 N2 SING N N 9 GHN S2 C11 SING N N 10 GHN C15 C14 SING N N 11 GHN C9 C8 SING Y N 12 GHN N2 C14 SING N N 13 GHN C11 C12 DOUB Y N 14 GHN O2 C3 DOUB N N 15 GHN N1 C5 DOUB Y N 16 GHN N1 C6 SING Y N 17 GHN C4 C3 SING N N 18 GHN C4 C5 SING N N 19 GHN C8 C6 SING N N 20 GHN C8 C13 DOUB Y N 21 GHN C12 C13 SING Y N 22 GHN C3 O1 SING N N 23 GHN C5 S1 SING Y N 24 GHN C6 C7 DOUB Y N 25 GHN O1 C2 SING N N 26 GHN C2 C1 SING N N 27 GHN C7 S1 SING Y N 28 GHN C4 H1 SING N N 29 GHN C4 H2 SING N N 30 GHN C14 H3 SING N N 31 GHN C14 H4 SING N N 32 GHN C7 H5 SING N N 33 GHN C9 H6 SING N N 34 GHN C10 H7 SING N N 35 GHN C12 H8 SING N N 36 GHN C13 H9 SING N N 37 GHN N2 H10 SING N N 38 GHN C1 H11 SING N N 39 GHN C1 H12 SING N N 40 GHN C1 H13 SING N N 41 GHN C2 H14 SING N N 42 GHN C2 H15 SING N N 43 GHN C15 H16 SING N N 44 GHN C15 H17 SING N N 45 # 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 GHN InChI InChI 1.03 "InChI=1S/C16H17F3N2O4S2/c1-2-25-15(22)9-14-21-13(10-26-14)11-3-5-12(6-4-11)27(23,24)20-8-7-16(17,18)19/h3-6,10,20H,2,7-9H2,1H3" GHN InChIKey InChI 1.03 BOOGQWHJJOHPJE-UHFFFAOYSA-N GHN SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F" GHN SMILES CACTVS 3.385 "CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F" GHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(F)(F)F" GHN SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(F)(F)F" # 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 GHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]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 GHN "Create component" 2018-09-17 RCSB GHN "Initial release" 2018-12-26 RCSB #