data_6FR # _chem_comp.id 6FR _chem_comp.name "1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H21 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-31 _chem_comp.pdbx_modified_date 2017-03-24 _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 231.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FR _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 5J3L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6FR O1 O1 O 0 1 N N N 14.158 26.511 2.466 -0.935 -1.146 1.673 O1 6FR 1 6FR C3 C1 C 0 1 N N N 9.203 26.832 4.674 5.083 0.107 0.274 C3 6FR 2 6FR C5 C2 C 0 1 N N N 11.442 27.729 2.476 1.659 -0.703 -0.192 C5 6FR 3 6FR C7 C3 C 0 1 N N N 16.121 28.841 2.827 -3.215 0.011 -1.150 C7 6FR 4 6FR C8 C4 C 0 1 N N N 17.045 29.920 2.324 -3.901 1.400 -1.114 C8 6FR 5 6FR C9 C5 C 0 1 N N N 16.390 30.560 1.165 -4.162 1.579 0.405 C9 6FR 6 6FR S S1 S 0 1 N N N 13.833 27.808 1.844 -1.025 -0.967 0.266 S 6FR 7 6FR O O2 O 0 1 N N N 13.224 27.757 0.531 -1.232 -2.073 -0.601 O 6FR 8 6FR N N1 N 0 1 N N N 15.029 28.711 1.776 -2.372 -0.027 0.059 N 6FR 9 6FR C10 C6 C 0 1 N N N 15.293 29.707 0.700 -2.929 0.911 1.049 C10 6FR 10 6FR C6 C7 C 0 1 N N N 12.749 28.569 2.860 0.343 0.063 -0.333 C6 6FR 11 6FR C1 C8 C 0 1 N N N 10.173 28.258 3.074 2.812 0.166 -0.697 C1 6FR 12 6FR C2 C9 C 0 1 N N N 10.156 27.968 4.532 4.125 -0.637 -0.678 C2 6FR 13 6FR C4 C10 C 0 1 N N N 8.194 26.912 3.574 4.558 1.564 0.283 C4 6FR 14 6FR C C11 C 0 1 N N N 8.869 27.699 2.512 3.022 1.375 0.247 C 6FR 15 6FR H1 H1 H 0 1 N N N 8.695 26.895 5.648 5.035 -0.322 1.275 H1 6FR 16 6FR H2 H2 H 0 1 N N N 9.750 25.880 4.606 6.104 0.072 -0.107 H2 6FR 17 6FR H3 H3 H 0 1 N N N 11.337 27.737 1.381 1.824 -0.952 0.856 H3 6FR 18 6FR H4 H4 H 0 1 N N N 11.582 26.695 2.824 1.610 -1.620 -0.780 H4 6FR 19 6FR H5 H5 H 0 1 N N N 15.688 29.128 3.797 -3.962 -0.782 -1.117 H5 6FR 20 6FR H6 H6 H 0 1 N N N 16.664 27.891 2.935 -2.600 -0.085 -2.045 H6 6FR 21 6FR H7 H7 H 0 1 N N N 18.005 29.479 2.017 -3.234 2.175 -1.490 H7 6FR 22 6FR H8 H8 H 0 1 N N N 17.219 30.664 3.115 -4.837 1.388 -1.673 H8 6FR 23 6FR H9 H9 H 0 1 N N N 17.122 30.692 0.355 -4.208 2.637 0.666 H9 6FR 24 6FR H10 H10 H 0 1 N N N 15.992 31.541 1.463 -5.079 1.070 0.702 H10 6FR 25 6FR H11 H11 H 0 1 N N N 14.394 30.314 0.518 -2.186 1.668 1.300 H11 6FR 26 6FR H12 H12 H 0 1 N N N 15.582 29.192 -0.228 -3.227 0.369 1.946 H12 6FR 27 6FR H13 H13 H 0 1 N N N 13.021 28.453 3.919 0.391 0.980 0.255 H13 6FR 28 6FR H14 H14 H 0 1 N N N 12.640 29.638 2.625 0.178 0.312 -1.381 H14 6FR 29 6FR H15 H15 H 0 1 N N N 10.158 29.349 2.938 2.602 0.513 -1.709 H15 6FR 30 6FR H16 H16 H 0 1 N N N 11.158 27.681 4.883 4.552 -0.678 -1.681 H16 6FR 31 6FR H17 H17 H 0 1 N N N 9.805 28.843 5.099 3.940 -1.646 -0.309 H17 6FR 32 6FR H18 H18 H 0 1 N N N 7.283 27.423 3.918 4.862 2.079 1.195 H18 6FR 33 6FR H19 H19 H 0 1 N N N 7.935 25.907 3.209 4.905 2.105 -0.597 H19 6FR 34 6FR H20 H20 H 0 1 N N N 8.218 28.526 2.194 2.535 2.263 -0.157 H20 6FR 35 6FR H21 H21 H 0 1 N N N 9.085 27.050 1.651 2.641 1.151 1.243 H21 6FR 36 # 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 6FR O S DOUB N N 1 6FR C10 C9 SING N N 2 6FR C10 N SING N N 3 6FR C9 C8 SING N N 4 6FR N S SING N N 5 6FR N C7 SING N N 6 6FR S O1 DOUB N N 7 6FR S C6 SING N N 8 6FR C8 C7 SING N N 9 6FR C5 C6 SING N N 10 6FR C5 C1 SING N N 11 6FR C C1 SING N N 12 6FR C C4 SING N N 13 6FR C1 C2 SING N N 14 6FR C4 C3 SING N N 15 6FR C2 C3 SING N N 16 6FR C3 H1 SING N N 17 6FR C3 H2 SING N N 18 6FR C5 H3 SING N N 19 6FR C5 H4 SING N N 20 6FR C7 H5 SING N N 21 6FR C7 H6 SING N N 22 6FR C8 H7 SING N N 23 6FR C8 H8 SING N N 24 6FR C9 H9 SING N N 25 6FR C9 H10 SING N N 26 6FR C10 H11 SING N N 27 6FR C10 H12 SING N N 28 6FR C6 H13 SING N N 29 6FR C6 H14 SING N N 30 6FR C1 H15 SING N N 31 6FR C2 H16 SING N N 32 6FR C2 H17 SING N N 33 6FR C4 H18 SING N N 34 6FR C4 H19 SING N N 35 6FR C H20 SING N N 36 6FR C 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 6FR SMILES ACDLabs 12.01 "O=S(CCC1CCCC1)(=O)N2CCCC2" 6FR InChI InChI 1.03 "InChI=1S/C11H21NO2S/c13-15(14,12-8-3-4-9-12)10-7-11-5-1-2-6-11/h11H,1-10H2" 6FR InChIKey InChI 1.03 UAJGQMZYCCWBAX-UHFFFAOYSA-N 6FR SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(CCC1CCCC1)N2CCCC2" 6FR SMILES CACTVS 3.385 "O=[S](=O)(CCC1CCCC1)N2CCCC2" 6FR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CCS(=O)(=O)N2CCCC2" 6FR SMILES "OpenEye OEToolkits" 2.0.4 "C1CCC(C1)CCS(=O)(=O)N2CCCC2" # 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 6FR "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2-cyclopentylethyl)sulfonyl]pyrrolidine" 6FR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(2-cyclopentylethylsulfonyl)pyrrolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6FR "Create component" 2016-03-31 EBI 6FR "Initial release" 2017-03-29 RCSB #