data_9H8 # _chem_comp.id 9H8 _chem_comp.name "1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 F3 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-18 _chem_comp.pdbx_modified_date 2017-05-26 _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 232.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9H8 _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 5O1N _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 9H8 C1 C1 C 0 1 N N N 19.471 87.940 163.638 4.329 -0.970 -0.200 C1 9H8 1 9H8 C2 C2 C 0 1 N N N 18.760 87.209 162.507 3.411 -0.271 -1.228 C2 9H8 2 9H8 C3 C3 C 0 1 N N S 18.129 88.326 161.666 2.437 0.576 -0.388 C3 9H8 3 9H8 N1 N1 N 0 1 N N N 19.126 89.407 161.770 2.771 0.339 1.033 N1 9H8 4 9H8 C4 C4 C 0 1 N N N 19.764 89.339 163.090 4.205 -0.067 1.053 C4 9H8 5 9H8 C5 C5 C 0 1 N N N 16.747 88.760 162.159 0.997 0.141 -0.664 C5 9H8 6 9H8 N2 N2 N 0 1 N N N 16.090 89.668 161.203 0.090 0.851 0.241 N2 9H8 7 9H8 S1 S1 S 0 1 N N N 15.104 90.834 161.739 -1.538 0.871 -0.064 S1 9H8 8 9H8 O1 O1 O 0 1 N N N 15.456 91.165 163.080 -2.082 1.658 0.987 O1 9H8 9 9H8 O2 O2 O 0 1 N N N 15.052 91.852 160.743 -1.635 1.289 -1.419 O2 9H8 10 9H8 C6 C6 C 0 1 N N N 13.468 90.190 161.832 -2.051 -0.861 0.106 C6 9H8 11 9H8 F1 F1 F 0 1 N N N 13.301 89.218 160.949 -3.425 -0.965 -0.133 F1 9H8 12 9H8 F2 F2 F 0 1 N N N 12.578 91.139 161.585 -1.355 -1.646 -0.819 F2 9H8 13 9H8 F3 F3 F 0 1 N N N 13.227 89.701 163.037 -1.768 -1.306 1.402 F3 9H8 14 9H8 H1 H1 H 0 1 N N N 18.823 88.001 164.525 3.971 -1.977 0.014 H1 9H8 15 9H8 H2 H2 H 0 1 N N N 20.407 87.425 163.902 5.359 -0.996 -0.556 H2 9H8 16 9H8 H3 H3 H 0 1 N N N 17.986 86.537 162.905 3.999 0.370 -1.886 H3 9H8 17 9H8 H4 H4 H 0 1 N N N 19.477 86.629 161.908 2.864 -1.011 -1.812 H4 9H8 18 9H8 H5 H5 H 0 1 N N N 18.050 87.989 160.622 2.558 1.633 -0.626 H5 9H8 19 9H8 H6 H6 H 0 1 N N N 19.818 89.296 161.057 2.624 1.171 1.583 H6 9H8 20 9H8 H8 H8 H 0 1 N N N 20.849 89.492 162.997 4.434 -0.627 1.959 H8 9H8 21 9H8 H9 H9 H 0 1 N N N 19.342 90.105 163.757 4.853 0.806 0.965 H9 9H8 22 9H8 H10 H10 H 0 1 N N N 16.858 89.277 163.123 0.738 0.377 -1.696 H10 9H8 23 9H8 H11 H11 H 0 1 N N N 16.119 87.867 162.292 0.904 -0.933 -0.503 H11 9H8 24 9H8 H12 H12 H 0 1 N N N 15.551 89.095 160.585 0.443 1.310 1.020 H12 9H8 25 # 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 9H8 O2 S1 DOUB N N 1 9H8 F1 C6 SING N N 2 9H8 N2 S1 SING N N 3 9H8 N2 C5 SING N N 4 9H8 F2 C6 SING N N 5 9H8 C3 N1 SING N N 6 9H8 C3 C5 SING N N 7 9H8 C3 C2 SING N N 8 9H8 S1 C6 SING N N 9 9H8 S1 O1 DOUB N N 10 9H8 N1 C4 SING N N 11 9H8 C6 F3 SING N N 12 9H8 C2 C1 SING N N 13 9H8 C4 C1 SING N N 14 9H8 C1 H1 SING N N 15 9H8 C1 H2 SING N N 16 9H8 C2 H3 SING N N 17 9H8 C2 H4 SING N N 18 9H8 C3 H5 SING N N 19 9H8 N1 H6 SING N N 20 9H8 C4 H8 SING N N 21 9H8 C4 H9 SING N N 22 9H8 C5 H10 SING N N 23 9H8 C5 H11 SING N N 24 9H8 N2 H12 SING N N 25 # 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 9H8 InChI InChI 1.03 "InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-5-2-1-3-10-5/h5,10-11H,1-4H2/t5-/m0/s1" 9H8 InChIKey InChI 1.03 RIWFUAUXWIEOTK-YFKPBYRVSA-N 9H8 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)[S](=O)(=O)NC[C@@H]1CCCN1" 9H8 SMILES CACTVS 3.385 "FC(F)(F)[S](=O)(=O)NC[CH]1CCCN1" 9H8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H](NC1)CNS(=O)(=O)C(F)(F)F" 9H8 SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(NC1)CNS(=O)(=O)C(F)(F)F" # 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 9H8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9H8 "Create component" 2017-05-18 EBI 9H8 "Initial release" 2017-05-31 RCSB #