data_R1B # _chem_comp.id R1B _chem_comp.name "S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 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 2005-06-09 _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 278.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R1B _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 1ZWN _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 R1B O1 O1 O 0 1 N N N 40.607 16.298 65.017 -3.689 -0.599 -1.030 O1 R1B 1 R1B N1 N1 N 0 1 N N N 39.689 16.335 64.132 -2.283 -0.218 -0.888 N1 R1B 2 R1B C2 C2 C 0 1 N N N 39.954 16.436 62.705 -1.564 -1.162 0.000 C2 R1B 3 R1B C8 C8 C 0 1 N N N 40.596 17.789 62.397 -2.541 -1.820 0.977 C8 R1B 4 R1B C9 C9 C 0 1 N N N 40.897 15.311 62.271 -0.847 -2.229 -0.830 C9 R1B 5 R1B C5 C5 C 0 1 N N N 38.267 16.287 64.452 -2.152 1.072 -0.170 C5 R1B 6 R1B C7 C7 C 0 1 N N N 37.893 14.988 65.164 -2.017 2.223 -1.168 C7 R1B 7 R1B C6 C6 C 0 1 N N N 37.846 17.499 65.282 -3.363 1.298 0.738 C6 R1B 8 R1B C4 C4 C 0 1 N N N 37.646 16.325 63.068 -0.893 0.945 0.656 C4 R1B 9 R1B C10 C10 C 0 1 N N N 36.160 16.431 62.804 -0.137 2.093 1.273 C10 R1B 10 R1B C3 C3 C 0 1 N N N 38.575 16.255 62.105 -0.560 -0.319 0.752 C3 R1B 11 R1B CE CE C 0 1 N N N 38.196 16.002 60.647 0.638 -0.849 1.496 CE R1B 12 R1B SD SD S 0 1 N N N 38.937 16.988 59.385 1.877 -1.436 0.308 SD R1B 13 R1B H2 H2 H 0 1 N N N 41.590 17.839 62.866 -3.355 -2.284 0.420 H2 R1B 14 R1B H3 H3 H 0 1 N N N 40.699 17.907 61.308 -2.018 -2.580 1.557 H3 R1B 15 R1B H4 H4 H 0 1 N N N 39.962 18.595 62.795 -2.946 -1.064 1.650 H4 R1B 16 R1B H5 H5 H 0 1 N N N 41.888 15.469 62.721 -0.148 -1.747 -1.514 H5 R1B 17 R1B H6 H6 H 0 1 N N N 40.492 14.344 62.605 -0.302 -2.900 -0.166 H6 R1B 18 R1B H7 H7 H 0 1 N N N 40.988 15.311 61.175 -1.580 -2.799 -1.401 H7 R1B 19 R1B H8 H8 H 0 1 N N N 38.349 14.973 66.165 -2.913 2.274 -1.788 H8 R1B 20 R1B H9 H9 H 0 1 N N N 36.799 14.924 65.259 -1.896 3.161 -0.627 H9 R1B 21 R1B H10 H10 H 0 1 N N N 38.261 14.131 64.581 -1.147 2.054 -1.802 H10 R1B 22 R1B H11 H11 H 0 1 N N N 38.311 17.442 66.277 -3.365 0.553 1.533 H11 R1B 23 R1B H12 H12 H 0 1 N N N 38.172 18.420 64.777 -3.308 2.295 1.175 H12 R1B 24 R1B H13 H13 H 0 1 N N N 36.751 17.507 65.389 -4.278 1.208 0.153 H13 R1B 25 R1B H14 H14 H 0 1 N N N 35.619 16.473 63.761 -0.523 2.285 2.274 H14 R1B 26 R1B H15 H15 H 0 1 N N N 35.955 17.344 62.226 0.921 1.841 1.333 H15 R1B 27 R1B H16 H16 H 0 1 N N N 35.826 15.553 62.232 -0.264 2.984 0.658 H16 R1B 28 R1B H17 H17 H 0 1 N N N 37.108 16.143 60.568 1.067 -0.054 2.106 H17 R1B 29 R1B H18 H18 H 0 1 N N N 38.447 14.954 60.426 0.330 -1.674 2.139 H18 R1B 30 R1B S1 S1 S 0 1 N Y N ? ? ? 2.673 0.304 -0.426 S1 R1B 31 R1B C11 C11 C 0 1 N Y N ? ? ? 3.685 0.949 0.934 C11 R1B 32 R1B O2 O2 O 0 1 N Y N ? ? ? 3.497 -0.116 -1.505 O2 R1B 33 R1B O3 O3 O 0 1 N Y N ? ? ? 1.545 1.139 -0.648 O3 R1B 34 R1B H19 H19 H 0 1 N Y N ? ? ? 4.457 0.223 1.188 H19 R1B 35 R1B H20 H20 H 0 1 N Y N ? ? ? 4.152 1.885 0.627 H20 R1B 36 R1B H21 H21 H 0 1 N Y N ? ? ? 3.053 1.126 1.804 H21 R1B 37 # 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 R1B SD CE SING N N 1 R1B CE C3 SING N N 2 R1B C3 C2 SING N N 3 R1B C3 C4 DOUB N N 4 R1B C9 C2 SING N N 5 R1B C8 C2 SING N N 6 R1B C2 N1 SING N N 7 R1B C10 C4 SING N N 8 R1B C4 C5 SING N N 9 R1B N1 C5 SING N N 10 R1B N1 O1 SING N N 11 R1B C5 C7 SING N N 12 R1B C5 C6 SING N N 13 R1B C8 H2 SING N N 14 R1B C8 H3 SING N N 15 R1B C8 H4 SING N N 16 R1B C9 H5 SING N N 17 R1B C9 H6 SING N N 18 R1B C9 H7 SING N N 19 R1B C7 H8 SING N N 20 R1B C7 H9 SING N N 21 R1B C7 H10 SING N N 22 R1B C6 H11 SING N N 23 R1B C6 H12 SING N N 24 R1B C6 H13 SING N N 25 R1B C10 H14 SING N N 26 R1B C10 H15 SING N N 27 R1B C10 H16 SING N N 28 R1B CE H17 SING N N 29 R1B CE H18 SING N N 30 R1B SD S1 SING N N 31 R1B S1 C11 SING N N 32 R1B S1 O2 DOUB N N 33 R1B S1 O3 DOUB N N 34 R1B C11 H19 SING N N 35 R1B C11 H20 SING N N 36 R1B C11 H21 SING N N 37 # 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 R1B SMILES ACDLabs 12.01 "ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)C)(C)C" R1B InChI InChI 1.03 "InChI=1S/C11H21NO3S2/c1-8-9(7-16-17(6,14)15)11(4,5)12(13)10(8,2)3/h13H,7H2,1-6H3" R1B InChIKey InChI 1.03 MMNQHAFLTLSLNX-UHFFFAOYSA-N R1B SMILES_CANONICAL CACTVS 3.370 "CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C" R1B SMILES CACTVS 3.370 "CC1=C(CS[S](C)(=O)=O)C(C)(C)N([O])C1(C)C" R1B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)C" R1B SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(N(C1(C)C)[O])(C)C)CSS(=O)(=O)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 R1B "SYSTEMATIC NAME" ACDLabs 12.01 "S-[(1-hydroxy-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate" R1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-$l^{1}-oxidanyl-2,2,3,5,5-pentamethyl-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 R1B "Create component" 2005-06-09 RCSB R1B "Modify descriptor" 2011-06-04 RCSB R1B "Other modification" 2012-02-21 RCSB #