data_0KT # _chem_comp.id 0KT _chem_comp.name "N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 F3 N2 O4 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 468.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0KT _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 4DK8 _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 0KT C1 C1 C 0 1 Y N N 39.750 66.612 40.616 -1.245 0.752 0.177 C1 0KT 1 0KT C2 C2 C 0 1 Y N N 40.330 67.617 39.778 -0.990 1.430 -1.000 C2 0KT 2 0KT C3 C3 C 0 1 Y N N 40.316 66.407 41.886 -0.197 0.263 0.937 C3 0KT 3 0KT C4 C4 C 0 1 Y N N 41.440 68.357 40.196 0.311 1.622 -1.422 C4 0KT 4 0KT C5 C5 C 0 1 Y N N 41.416 67.144 42.303 1.106 0.451 0.522 C5 0KT 5 0KT C6 C6 C 0 1 Y N N 41.998 68.127 41.468 1.365 1.132 -0.661 C6 0KT 6 0KT N1 N1 N 0 1 N N N 43.156 68.861 41.824 2.682 1.324 -1.085 N1 0KT 7 0KT S2 S2 S 0 1 N N N 44.662 67.960 42.236 3.913 1.347 0.022 S2 0KT 8 0KT O4 O4 O 0 1 N N N 45.637 68.990 42.493 4.986 2.052 -0.586 O4 0KT 9 0KT O5 O5 O 0 1 N N N 44.901 67.086 41.099 3.332 1.732 1.260 O5 0KT 10 0KT C8 C8 C 0 1 Y N N 44.562 66.967 43.715 4.462 -0.315 0.227 C8 0KT 11 0KT C9 C9 C 0 1 Y N N 44.060 65.645 43.659 4.028 -1.058 1.309 C9 0KT 12 0KT C10 C10 C 0 1 Y N N 44.992 67.523 44.945 5.321 -0.878 -0.698 C10 0KT 13 0KT C11 C11 C 0 1 Y N N 44.918 66.755 46.128 5.752 -2.182 -0.538 C11 0KT 14 0KT C12 C12 C 0 1 Y N N 43.985 64.878 44.845 4.459 -2.362 1.469 C12 0KT 15 0KT C13 C13 C 0 1 Y N N 44.413 65.433 46.080 5.323 -2.923 0.547 C13 0KT 16 0KT C7 C7 C 0 1 N N N 42.703 69.822 42.859 2.974 1.504 -2.509 C7 0KT 17 0KT C18 C18 C 0 1 N N S 38.566 65.766 40.174 -2.665 0.549 0.637 C18 0KT 18 0KT C19 C19 C 0 1 Y N N 38.942 65.048 38.850 -3.513 0.109 -0.528 C19 0KT 19 0KT C20 C20 C 0 1 N N N 37.275 66.660 40.047 -3.212 1.864 1.198 C20 0KT 20 0KT F7 F7 F 0 1 N N N 36.229 65.922 39.668 -4.531 1.676 1.625 F7 0KT 21 0KT F9 F9 F 0 1 N N N 37.406 67.624 39.141 -2.425 2.273 2.280 F9 0KT 22 0KT F8 F8 F 0 1 N N N 37.009 67.244 41.214 -3.180 2.845 0.201 F8 0KT 23 0KT O1 O1 O 0 1 N N N 38.223 64.811 41.177 -2.698 -0.453 1.656 O1 0KT 24 0KT C14 C14 C 0 1 Y N N 38.366 65.228 37.569 -4.548 0.793 -1.056 C14 0KT 25 0KT N2 N2 N 0 1 Y N N 39.937 64.104 38.728 -3.361 -1.047 -1.235 N2 0KT 26 0KT C16 C16 C 0 1 Y N N 39.977 63.713 37.425 -4.312 -1.091 -2.211 C16 0KT 27 0KT C17 C17 C 0 1 Y N N 39.016 64.393 36.689 -5.058 0.029 -2.125 C17 0KT 28 0KT C15 C15 C 0 1 N N N 40.864 63.538 39.750 -2.344 -2.072 -0.987 C15 0KT 29 0KT C21 C21 C 0 1 N N N 40.465 62.121 40.162 -2.959 -3.214 -0.175 C21 0KT 30 0KT O2 O2 O 0 1 N N N 39.087 62.001 40.467 -1.967 -4.214 0.067 O2 0KT 31 0KT C23 C23 C 0 1 N N N 38.817 60.885 41.293 -2.440 -5.331 0.823 C23 0KT 32 0KT H1 H1 H 0 1 N N N 39.902 67.807 38.805 -1.811 1.810 -1.591 H1 0KT 33 0KT H2 H2 H 0 1 N N N 39.890 65.666 42.546 -0.399 -0.266 1.857 H2 0KT 34 0KT H3 H3 H 0 1 N N N 41.869 69.104 39.544 0.508 2.151 -2.342 H3 0KT 35 0KT H4 H4 H 0 1 N N N 41.835 66.964 43.282 1.923 0.069 1.115 H4 0KT 36 0KT H5 H5 H 0 1 N N N 43.737 65.225 42.718 3.354 -0.620 2.029 H5 0KT 37 0KT H6 H6 H 0 1 N N N 45.376 68.532 44.978 5.656 -0.299 -1.546 H6 0KT 38 0KT H7 H7 H 0 1 N N N 45.246 67.175 47.067 6.423 -2.621 -1.261 H7 0KT 39 0KT H8 H8 H 0 1 N N N 43.602 63.869 44.811 4.121 -2.943 2.315 H8 0KT 40 0KT H9 H9 H 0 1 N N N 44.353 64.846 46.984 5.659 -3.941 0.672 H9 0KT 41 0KT H10 H10 H 0 1 N N N 43.555 70.435 43.189 2.933 2.565 -2.757 H10 0KT 42 0KT H11 H11 H 0 1 N N N 41.924 70.474 42.438 3.970 1.119 -2.727 H11 0KT 43 0KT H12 H12 H 0 1 N N N 42.294 69.270 43.718 2.237 0.964 -3.103 H12 0KT 44 0KT H13 H13 H 0 1 N N N 37.995 65.263 41.981 -2.244 -1.272 1.416 H13 0KT 45 0KT H14 H14 H 0 1 N N N 37.558 65.902 37.325 -4.918 1.751 -0.721 H14 0KT 46 0KT H15 H15 H 0 1 N N N 40.659 62.979 37.021 -4.444 -1.885 -2.931 H15 0KT 47 0KT H16 H16 H 0 1 N N N 38.817 64.287 35.633 -5.892 0.293 -2.758 H16 0KT 48 0KT H17 H17 H 0 1 N N N 41.881 63.513 39.332 -1.979 -2.459 -1.939 H17 0KT 49 0KT H18 H18 H 0 1 N N N 40.849 64.184 40.640 -1.516 -1.635 -0.430 H18 0KT 50 0KT H19 H19 H 0 1 N N N 40.702 61.436 39.335 -3.324 -2.827 0.776 H19 0KT 51 0KT H20 H20 H 0 1 N N N 41.047 61.838 41.051 -3.787 -3.651 -0.732 H20 0KT 52 0KT H21 H21 H 0 1 N N N 37.738 60.835 41.501 -2.795 -4.988 1.795 H21 0KT 53 0KT H22 H22 H 0 1 N N N 39.135 59.965 40.781 -3.257 -5.812 0.286 H22 0KT 54 0KT H23 H23 H 0 1 N N N 39.368 60.987 42.239 -1.628 -6.044 0.963 H23 0KT 55 # 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 0KT C17 C16 DOUB Y N 1 0KT C17 C14 SING Y N 2 0KT C16 N2 SING Y N 3 0KT C14 C19 DOUB Y N 4 0KT N2 C19 SING Y N 5 0KT N2 C15 SING N N 6 0KT C19 C18 SING N N 7 0KT F9 C20 SING N N 8 0KT F7 C20 SING N N 9 0KT C15 C21 SING N N 10 0KT C2 C4 DOUB Y N 11 0KT C2 C1 SING Y N 12 0KT C20 C18 SING N N 13 0KT C20 F8 SING N N 14 0KT C21 O2 SING N N 15 0KT C18 C1 SING N N 16 0KT C18 O1 SING N N 17 0KT C4 C6 SING Y N 18 0KT O2 C23 SING N N 19 0KT C1 C3 DOUB Y N 20 0KT O5 S2 DOUB N N 21 0KT C6 N1 SING N N 22 0KT C6 C5 DOUB Y N 23 0KT N1 S2 SING N N 24 0KT N1 C7 SING N N 25 0KT C3 C5 SING Y N 26 0KT S2 O4 DOUB N N 27 0KT S2 C8 SING N N 28 0KT C9 C8 DOUB Y N 29 0KT C9 C12 SING Y N 30 0KT C8 C10 SING Y N 31 0KT C12 C13 DOUB Y N 32 0KT C10 C11 DOUB Y N 33 0KT C13 C11 SING Y N 34 0KT C2 H1 SING N N 35 0KT C3 H2 SING N N 36 0KT C4 H3 SING N N 37 0KT C5 H4 SING N N 38 0KT C9 H5 SING N N 39 0KT C10 H6 SING N N 40 0KT C11 H7 SING N N 41 0KT C12 H8 SING N N 42 0KT C13 H9 SING N N 43 0KT C7 H10 SING N N 44 0KT C7 H11 SING N N 45 0KT C7 H12 SING N N 46 0KT O1 H13 SING N N 47 0KT C14 H14 SING N N 48 0KT C16 H15 SING N N 49 0KT C17 H16 SING N N 50 0KT C15 H17 SING N N 51 0KT C15 H18 SING N N 52 0KT C21 H19 SING N N 53 0KT C21 H20 SING N N 54 0KT C23 H21 SING N N 55 0KT C23 H22 SING N N 56 0KT C23 H23 SING N N 57 # 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 0KT SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C" 0KT InChI InChI 1.03 "InChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3/t21-/m0/s1" 0KT InChIKey InChI 1.03 YNUCWQDMZHYFEC-NRFANRHFSA-N 0KT SMILES_CANONICAL CACTVS 3.370 "COCCn1cccc1[C@@](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F" 0KT SMILES CACTVS 3.370 "COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F" 0KT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3" 0KT SMILES "OpenEye OEToolkits" 1.7.6 "CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3" # 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 0KT "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide" 0KT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-methyl-N-[4-[(1S)-2,2,2-tris(fluoranyl)-1-[1-(2-methoxyethyl)pyrrol-2-yl]-1-oxidanyl-ethyl]phenyl]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 0KT "Create component" 2012-02-06 RCSB #