data_R7A # _chem_comp.id R7A _chem_comp.name "S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 Br 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 2005-07-19 _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 343.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R7A _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 2A4T _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 R7A SD SD S 0 1 N N N 26.443 -10.843 -12.904 1.830 -1.803 0.661 SD R7A 1 R7A CE CE C 0 1 N N N 26.371 -10.982 -14.660 0.618 -0.820 1.586 CE R7A 2 R7A C3 C3 C 0 1 N N N 24.933 -10.800 -15.108 -0.585 -0.559 0.717 C3 R7A 3 R7A C2 C2 C 0 1 N N N 24.018 -11.913 -15.574 -1.613 -1.592 0.317 C2 R7A 4 R7A C9 C9 C 0 1 N N N 24.534 -12.470 -16.899 -0.923 -2.893 -0.098 C9 R7A 5 R7A C8 C8 C 0 1 N N N 23.910 -13.012 -14.519 -2.582 -1.852 1.472 C8 R7A 6 R7A C4 C4 C 0 1 N N N 24.314 -9.625 -15.130 -0.906 0.600 0.197 C4 R7A 7 R7A BR4 BR4 BR 0 0 N N N 25.202 -7.933 -14.924 0.071 2.205 0.417 BR4 R7A 8 R7A C5 C5 C 0 1 N N N 22.812 -9.767 -15.339 -2.177 0.456 -0.608 C5 R7A 9 R7A C6 C6 C 0 1 N N N 22.044 -9.470 -14.115 -3.369 0.998 0.182 C6 R7A 10 R7A C7 C7 C 0 1 N N N 22.330 -8.787 -16.577 -2.046 1.194 -1.942 C7 R7A 11 R7A N1 N1 N 0 1 N N N 22.750 -11.207 -15.748 -2.335 -1.001 -0.835 N1 R7A 12 R7A O1 O1 O 0 1 N N N 21.684 -11.788 -16.194 -3.747 -1.382 -0.820 O1 R7A 13 R7A H8 H8 H 0 1 N N N 26.731 -11.975 -14.967 0.311 -1.367 2.478 H8 R7A 14 R7A H9 H9 H 0 1 N N N 27.002 -10.206 -15.118 1.067 0.129 1.879 H9 R7A 15 R7A H10 H10 H 0 1 N N N 25.487 -12.993 -16.731 -0.339 -3.277 0.738 H10 R7A 16 R7A H11 H11 H 0 1 N N N 23.797 -13.174 -17.312 -1.676 -3.628 -0.384 H11 R7A 17 R7A H12 H12 H 0 1 N N N 24.690 -11.644 -17.608 -0.263 -2.700 -0.944 H12 R7A 18 R7A H13 H13 H 0 1 N N N 23.537 -12.582 -13.578 -2.999 -0.905 1.816 H13 R7A 19 R7A H14 H14 H 0 1 N N N 23.214 -13.789 -14.869 -3.387 -2.502 1.132 H14 R7A 20 R7A H15 H15 H 0 1 N N N 24.902 -13.457 -14.351 -2.048 -2.333 2.292 H15 R7A 21 R7A H16 H16 H 0 1 N N N 22.378 -10.132 -13.302 -3.265 2.077 0.301 H16 R7A 22 R7A H17 H17 H 0 1 N N N 22.208 -8.422 -13.825 -4.291 0.779 -0.356 H17 R7A 23 R7A H18 H18 H 0 1 N N N 20.973 -9.635 -14.305 -3.400 0.526 1.164 H18 R7A 24 R7A H19 H19 H 0 1 N N N 22.383 -7.736 -16.256 -1.199 0.792 -2.499 H19 R7A 25 R7A H20 H20 H 0 1 N N N 22.990 -8.939 -17.443 -2.959 1.060 -2.523 H20 R7A 26 R7A H21 H21 H 0 1 N N N 21.295 -9.033 -16.857 -1.887 2.256 -1.756 H21 R7A 27 R7A S1 S1 S 0 1 N Y N ? ? ? 2.665 -0.429 -0.610 S1 R7A 28 R7A C10 C10 C 0 1 N Y N ? ? ? 3.734 0.580 0.452 C10 R7A 29 R7A O2 O2 O 0 1 N Y N ? ? ? 3.445 -1.208 -1.506 O2 R7A 30 R7A O3 O3 O 0 1 N Y N ? ? ? 1.560 0.335 -1.075 O3 R7A 31 R7A H1 H1 H 0 1 N Y N ? ? ? 4.488 -0.055 0.917 H1 R7A 32 R7A H2 H2 H 0 1 N Y N ? ? ? 4.224 1.347 -0.148 H2 R7A 33 R7A H3 H3 H 0 1 N Y N ? ? ? 3.132 1.056 1.227 H3 R7A 34 # 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 R7A C9 C2 SING N N 1 R7A C7 C5 SING N N 2 R7A O1 N1 SING N N 3 R7A N1 C2 SING N N 4 R7A N1 C5 SING N N 5 R7A C2 C3 SING N N 6 R7A C2 C8 SING N N 7 R7A C5 C4 SING N N 8 R7A C5 C6 SING N N 9 R7A C4 C3 DOUB N N 10 R7A C4 BR4 SING N N 11 R7A C3 CE SING N N 12 R7A CE SD SING N N 13 R7A CE H8 SING N N 14 R7A CE H9 SING N N 15 R7A C9 H10 SING N N 16 R7A C9 H11 SING N N 17 R7A C9 H12 SING N N 18 R7A C8 H13 SING N N 19 R7A C8 H14 SING N N 20 R7A C8 H15 SING N N 21 R7A C6 H16 SING N N 22 R7A C6 H17 SING N N 23 R7A C6 H18 SING N N 24 R7A C7 H19 SING N N 25 R7A C7 H20 SING N N 26 R7A C7 H21 SING N N 27 R7A SD S1 SING N N 28 R7A S1 C10 SING N N 29 R7A S1 O2 DOUB N N 30 R7A S1 O3 DOUB N N 31 R7A C10 H1 SING N N 32 R7A C10 H2 SING N N 33 R7A C10 H3 SING N N 34 # 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 R7A SMILES ACDLabs 12.01 "BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)C" R7A InChI InChI 1.03 "InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3" R7A InChIKey InChI 1.03 KUZFUMWORONOQW-UHFFFAOYSA-N R7A SMILES_CANONICAL CACTVS 3.370 "CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O" R7A SMILES CACTVS 3.370 "CC1(C)N([O])C(C)(C)C(=C1Br)CS[S](C)(=O)=O" R7A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(C(=C(C(N1[O])(C)C)Br)CSS(=O)(=O)C)C" R7A SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(=C(C(N1[O])(C)C)Br)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 R7A "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate" R7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-bromanyl-1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-4-(methylsulfonylsulfanylmethyl)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 R7A "Create component" 2005-07-19 RCSB R7A "Modify descriptor" 2011-06-04 RCSB R7A "Other modification" 2012-02-21 RCSB #