data_R1F # _chem_comp.id R1F _chem_comp.name "S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-03 _chem_comp.pdbx_modified_date 2012-02-21 _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 340.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R1F _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZUR _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 R1F SD SD S 0 1 N N N 29.683 10.936 -12.161 -1.747 -0.575 1.069 SD R1F 1 R1F CE CE C 0 1 N N N 28.727 9.776 -13.091 -0.108 -1.023 1.706 CE R1F 2 R1F C3 C3 C 0 1 N N N 28.938 9.838 -14.600 0.955 -0.367 0.862 C3 R1F 3 R1F C2 C2 C 0 1 N N N 28.521 10.989 -15.504 2.349 -0.905 0.637 C2 R1F 4 R1F C9 C9 C 0 1 N N N 26.994 11.022 -15.615 2.943 -1.406 1.955 C9 R1F 5 R1F C8 C8 C 0 1 N N N 28.959 12.399 -15.101 2.321 -2.035 -0.394 C8 R1F 6 R1F N1 N1 N 0 1 N N N 29.108 10.596 -16.781 3.135 0.240 0.121 N1 R1F 7 R1F O1 O1 O 0 1 N N N 29.103 11.314 -17.780 4.135 -0.200 -0.852 O1 R1F 8 R1F C4 C4 C 0 1 N N N 29.508 8.851 -15.315 0.814 0.770 0.195 C4 R1F 9 R1F C5 C5 C 0 1 N N N 29.705 9.266 -16.758 2.105 1.089 -0.522 C5 R1F 10 R1F C6 C6 C 0 1 N N N 29.047 8.325 -17.762 2.457 2.569 -0.354 C6 R1F 11 R1F C7 C7 C 0 1 N N N 31.194 9.323 -17.104 1.982 0.739 -2.006 C7 R1F 12 R1F C10 C10 C 0 1 Y N N 29.900 7.475 -14.819 -0.412 1.596 0.160 C10 R1F 13 R1F C11 C11 C 0 1 Y N N 28.964 6.435 -14.877 -1.113 1.760 -1.035 C11 R1F 14 R1F C12 C12 C 0 1 Y N N 29.299 5.149 -14.437 -2.256 2.532 -1.061 C12 R1F 15 R1F C13 C13 C 0 1 Y N N 30.576 4.893 -13.932 -2.707 3.144 0.095 C13 R1F 16 R1F C14 C14 C 0 1 Y N N 31.516 5.924 -13.871 -2.016 2.986 1.284 C14 R1F 17 R1F C15 C15 C 0 1 Y N N 31.179 7.207 -14.315 -0.876 2.210 1.324 C15 R1F 18 R1F H8 H8 H 0 1 N N N 27.663 9.967 -12.886 -0.014 -0.683 2.737 H8 R1F 19 R1F H9 H9 H 0 1 N N N 28.990 8.764 -12.750 0.013 -2.105 1.667 H9 R1F 20 R1F H10 H10 H 0 1 N N N 26.562 11.319 -14.648 3.955 -1.771 1.783 H10 R1F 21 R1F H11 H11 H 0 1 N N N 26.698 11.748 -16.387 2.968 -0.589 2.676 H11 R1F 22 R1F H12 H12 H 0 1 N N N 26.625 10.023 -15.890 2.327 -2.216 2.346 H12 R1F 23 R1F H13 H13 H 0 1 N N N 28.501 12.664 -14.137 1.838 -1.683 -1.306 H13 R1F 24 R1F H14 H14 H 0 1 N N N 30.055 12.430 -15.007 3.341 -2.346 -0.620 H14 R1F 25 R1F H15 H15 H 0 1 N N N 28.637 13.117 -15.870 1.764 -2.881 0.009 H15 R1F 26 R1F H17 H17 H 0 1 N N N 27.970 8.255 -17.548 3.411 2.773 -0.840 H17 R1F 27 R1F H18 H18 H 0 1 N N N 29.194 8.714 -18.780 1.679 3.181 -0.809 H18 R1F 28 R1F H19 H19 H 0 1 N N N 29.502 7.327 -17.682 2.533 2.806 0.707 H19 R1F 29 R1F H20 H20 H 0 1 N N N 31.709 9.994 -16.401 1.620 -0.284 -2.109 H20 R1F 30 R1F H21 H21 H 0 1 N N N 31.626 8.314 -17.031 1.280 1.422 -2.484 H21 R1F 31 R1F H22 H22 H 0 1 N N N 31.318 9.702 -18.129 2.958 0.828 -2.483 H22 R1F 32 R1F H23 H23 H 0 1 N N N 27.974 6.627 -15.265 -0.761 1.284 -1.938 H23 R1F 33 R1F H24 H24 H 0 1 N N N 28.570 4.354 -14.488 -2.799 2.660 -1.985 H24 R1F 34 R1F H25 H25 H 0 1 N N N 30.835 3.902 -13.590 -3.602 3.748 0.070 H25 R1F 35 R1F H26 H26 H 0 1 N N N 32.504 5.731 -13.481 -2.373 3.466 2.183 H26 R1F 36 R1F H27 H27 H 0 1 N N N 31.912 7.999 -14.269 -0.340 2.083 2.253 H27 R1F 37 R1F S1 S1 S 0 1 N Y N ? ? ? -1.934 -1.758 -0.594 S1 R1F 38 R1F C16 C16 C 0 1 N Y N ? ? ? -2.270 -3.415 0.065 C16 R1F 39 R1F O2 O2 O 0 1 N Y N ? ? ? -3.080 -1.246 -1.261 O2 R1F 40 R1F O3 O3 O 0 1 N Y N ? ? ? -0.651 -1.714 -1.203 O3 R1F 41 R1F H1 H1 H 0 1 N Y N ? ? ? -3.186 -3.393 0.654 H1 R1F 42 R1F H2 H2 H 0 1 N Y N ? ? ? -2.385 -4.118 -0.760 H2 R1F 43 R1F H3 H3 H 0 1 N Y N ? ? ? -1.439 -3.730 0.697 H3 R1F 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 R1F O1 N1 SING N N 1 R1F C6 C5 SING N N 2 R1F C7 C5 SING N N 3 R1F N1 C5 SING N N 4 R1F N1 C2 SING N N 5 R1F C5 C4 SING N N 6 R1F C9 C2 SING N N 7 R1F C2 C8 SING N N 8 R1F C2 C3 SING N N 9 R1F C4 C10 SING N N 10 R1F C4 C3 DOUB N N 11 R1F C11 C10 DOUB Y N 12 R1F C11 C12 SING Y N 13 R1F C10 C15 SING Y N 14 R1F C3 CE SING N N 15 R1F C12 C13 DOUB Y N 16 R1F C15 C14 DOUB Y N 17 R1F C13 C14 SING Y N 18 R1F CE SD SING N N 19 R1F CE H8 SING N N 20 R1F CE H9 SING N N 21 R1F C9 H10 SING N N 22 R1F C9 H11 SING N N 23 R1F C9 H12 SING N N 24 R1F C8 H13 SING N N 25 R1F C8 H14 SING N N 26 R1F C8 H15 SING N N 27 R1F C6 H17 SING N N 28 R1F C6 H18 SING N N 29 R1F C6 H19 SING N N 30 R1F C7 H20 SING N N 31 R1F C7 H21 SING N N 32 R1F C7 H22 SING N N 33 R1F C11 H23 SING N N 34 R1F C12 H24 SING N N 35 R1F C13 H25 SING N N 36 R1F C14 H26 SING N N 37 R1F C15 H27 SING N N 38 R1F SD S1 SING N N 39 R1F S1 C16 SING N N 40 R1F S1 O2 DOUB N N 41 R1F S1 O3 DOUB N N 42 R1F C16 H1 SING N N 43 R1F C16 H2 SING N N 44 R1F C16 H3 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 R1F SMILES ACDLabs 12.01 "ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C" R1F InChI InChI 1.03 "InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3" R1F InChIKey InChI 1.03 ZXJJZPNUOZSZBU-UHFFFAOYSA-N R1F SMILES_CANONICAL CACTVS 3.370 "CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c2ccccc2" R1F SMILES CACTVS 3.370 "CC1(C)N([O])C(C)(C)C(=C1CS[S](C)(=O)=O)c2ccccc2" R1F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(C(=C(C(N1[O])(C)C)c2ccccc2)CSS(=O)(=O)C)C" R1F SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(=C(C(N1[O])(C)C)c2ccccc2)CSS(=O)(=O)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 R1F "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate" R1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)-4-phenyl-pyrrole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R1F "Create component" 2005-06-03 RCSB R1F "Modify descriptor" 2011-06-04 RCSB R1F "Other modification" 2012-02-21 RCSB #