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 
# 
