data_0KS # _chem_comp.id 0KS _chem_comp.name "N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 F6 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-06 _chem_comp.pdbx_modified_date 2012-03-16 _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 413.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KS _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 4DK7 _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 0KS C1 C1 C 0 1 Y N N 41.540 68.085 41.228 -1.672 0.112 0.165 C1 0KS 1 0KS C2 C2 C 0 1 Y N N 40.692 67.382 42.132 -0.605 0.984 0.280 C2 0KS 2 0KS C3 C3 C 0 1 Y N N 40.984 68.455 39.975 -1.457 -1.254 0.171 C3 0KS 3 0KS C4 C4 C 0 1 Y N N 39.367 67.072 41.796 0.681 0.492 0.394 C4 0KS 4 0KS C5 C5 C 0 1 Y N N 39.669 68.147 39.638 -0.174 -1.752 0.286 C5 0KS 5 0KS C6 C6 C 0 1 Y N N 38.824 67.445 40.548 0.901 -0.879 0.394 C6 0KS 6 0KS N1 N1 N 0 1 N N N 37.459 67.079 40.275 2.200 -1.379 0.510 N1 0KS 7 0KS S2 S2 S 0 1 N N N 36.963 65.404 40.017 3.309 -1.086 -0.684 S2 0KS 8 0KS O4 O4 O 0 1 N N N 35.608 65.453 39.515 4.218 -2.178 -0.664 O4 0KS 9 0KS O5 O5 O 0 1 N N N 37.131 64.755 41.297 2.569 -0.713 -1.837 O5 0KS 10 0KS C8 C8 C 0 1 Y N N 38.018 64.589 38.805 4.231 0.336 -0.202 C8 0KS 11 0KS C9 C9 C 0 1 Y N N 39.211 63.930 39.223 5.316 0.203 0.644 C9 0KS 12 0KS C10 C10 C 0 1 Y N N 37.644 64.602 37.429 3.872 1.585 -0.674 C10 0KS 13 0KS C11 C11 C 0 1 Y N N 38.455 63.960 36.467 4.598 2.700 -0.301 C11 0KS 14 0KS C12 C12 C 0 1 Y N N 40.021 63.287 38.265 6.039 1.319 1.022 C12 0KS 15 0KS C13 C13 C 0 1 Y N N 39.633 63.310 36.898 5.683 2.567 0.545 C13 0KS 16 0KS C7 C7 C 0 1 N N N 36.978 67.949 39.172 2.581 -2.163 1.688 C7 0KS 17 0KS C18 C18 C 0 1 N N N 42.997 68.448 41.540 -3.074 0.651 0.041 C18 0KS 18 0KS C19 C19 C 0 1 N N N 43.950 67.238 41.227 -3.678 0.198 -1.290 C19 0KS 19 0KS C20 C20 C 0 1 N N N 43.147 69.052 43.008 -3.928 0.123 1.195 C20 0KS 20 0KS F5 F5 F 0 1 N N N 45.250 67.547 41.475 -3.711 -1.199 -1.336 F5 0KS 21 0KS F4 F4 F 0 1 N N N 43.854 66.878 39.913 -4.979 0.699 -1.406 F4 0KS 22 0KS F6 F6 F 0 1 N N N 43.655 66.127 41.965 -2.897 0.681 -2.345 F6 0KS 23 0KS F7 F7 F 0 1 N N N 44.437 69.403 43.261 -5.192 0.723 1.152 F7 0KS 24 0KS F9 F9 F 0 1 N N N 42.811 68.167 43.978 -4.066 -1.264 1.076 F9 0KS 25 0KS F8 F8 F 0 1 N N N 42.341 70.161 43.172 -3.309 0.428 2.411 F8 0KS 26 0KS O1 O1 O 0 1 N N N 43.447 69.523 40.698 -3.040 2.079 0.087 O1 0KS 27 0KS H1 H1 H 0 1 N N N 41.078 67.082 43.095 -0.777 2.050 0.280 H1 0KS 28 0KS H2 H2 H 0 1 N N N 41.597 68.989 39.265 -2.293 -1.932 0.086 H2 0KS 29 0KS H3 H3 H 0 1 N N N 38.751 66.538 42.505 1.514 1.174 0.483 H3 0KS 30 0KS H4 H4 H 0 1 N N N 39.283 68.444 38.674 -0.007 -2.819 0.291 H4 0KS 31 0KS H5 H5 H 0 1 N N N 39.492 63.923 40.266 5.600 -0.773 1.009 H5 0KS 32 0KS H6 H6 H 0 1 N N N 36.738 65.104 37.122 3.024 1.689 -1.335 H6 0KS 33 0KS H7 H7 H 0 1 N N N 38.180 63.966 35.423 4.320 3.675 -0.674 H7 0KS 34 0KS H8 H8 H 0 1 N N N 40.927 62.782 38.567 6.886 1.215 1.683 H8 0KS 35 0KS H9 H9 H 0 1 N N N 40.257 62.816 36.168 6.251 3.438 0.836 H9 0KS 36 0KS H10 H10 H 0 1 N N N 37.299 68.985 39.355 2.386 -3.219 1.500 H10 0KS 37 0KS H11 H11 H 0 1 N N N 37.399 67.598 38.218 3.642 -2.020 1.892 H11 0KS 38 0KS H12 H12 H 0 1 N N N 35.880 67.908 39.125 1.998 -1.834 2.548 H12 0KS 39 0KS H13 H13 H 0 1 N N N 42.904 70.289 40.844 -2.668 2.438 0.905 H13 0KS 40 # 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 0KS C11 C13 DOUB Y N 1 0KS C11 C10 SING Y N 2 0KS C13 C12 SING Y N 3 0KS C10 C8 DOUB Y N 4 0KS C12 C9 DOUB Y N 5 0KS C8 C9 SING Y N 6 0KS C8 S2 SING N N 7 0KS C7 N1 SING N N 8 0KS O4 S2 DOUB N N 9 0KS C5 C3 DOUB Y N 10 0KS C5 C6 SING Y N 11 0KS F4 C19 SING N N 12 0KS C3 C1 SING Y N 13 0KS S2 N1 SING N N 14 0KS S2 O5 DOUB N N 15 0KS N1 C6 SING N N 16 0KS C6 C4 DOUB Y N 17 0KS O1 C18 SING N N 18 0KS C19 F5 SING N N 19 0KS C19 C18 SING N N 20 0KS C19 F6 SING N N 21 0KS C1 C18 SING N N 22 0KS C1 C2 DOUB Y N 23 0KS C18 C20 SING N N 24 0KS C4 C2 SING Y N 25 0KS C20 F8 SING N N 26 0KS C20 F7 SING N N 27 0KS C20 F9 SING N N 28 0KS C2 H1 SING N N 29 0KS C3 H2 SING N N 30 0KS C4 H3 SING N N 31 0KS C5 H4 SING N N 32 0KS C9 H5 SING N N 33 0KS C10 H6 SING N N 34 0KS C11 H7 SING N N 35 0KS C12 H8 SING N N 36 0KS C13 H9 SING N N 37 0KS C7 H10 SING N N 38 0KS C7 H11 SING N N 39 0KS C7 H12 SING N N 40 0KS O1 H13 SING N N 41 # 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 0KS SMILES ACDLabs 12.01 "O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C)c2ccccc2" 0KS InChI InChI 1.03 "InChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3" 0KS InChIKey InChI 1.03 CNVKZYLQZYULJV-UHFFFAOYSA-N 0KS SMILES_CANONICAL CACTVS 3.370 "CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2" 0KS SMILES CACTVS 3.370 "CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2" 0KS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2" 0KS SMILES "OpenEye OEToolkits" 1.7.6 "CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2" # 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 0KS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide" 0KS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-N-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0KS "Create component" 2012-02-06 RCSB #