data_97A
# 
_chem_comp.id                                    97A 
_chem_comp.name                                  "4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-04-05 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        298.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     97A 
_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        5V8Q 
_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 
97A C5  C1  C 0 1 N N S 29.474 -0.564 3.251 -4.044 0.465  0.335  C5  97A 1  
97A C8  C2  C 0 1 N N N 28.142 -1.274 3.587 -3.902 -0.721 1.317  C8  97A 2  
97A C13 C3  C 0 1 Y N N 28.035 3.441  3.863 -0.162 -1.497 -0.985 C13 97A 3  
97A C15 C4  C 0 1 Y N N 26.087 4.826  4.200 2.161  -0.909 -0.827 C15 97A 4  
97A C20 C5  C 0 1 N N N 23.828 3.734  4.717 2.949  0.897  0.738  C20 97A 5  
97A C1  C6  C 0 1 N N N 29.293 1.683  6.391 -3.149 2.615  -1.578 C1  97A 6  
97A C2  C7  C 0 1 N N N 29.760 0.522  5.512 -2.360 1.327  -1.333 C2  97A 7  
97A C3  C8  C 0 1 N N S 29.307 0.743  4.064 -2.570 0.867  0.111  C3  97A 8  
97A O7  O1  O 0 1 N N N 30.579 -1.363 3.678 -4.651 0.045  -0.889 O7  97A 9  
97A C9  C9  C 0 1 N N N 27.187 -0.107 3.677 -2.510 -1.253 1.057  C9  97A 10 
97A O10 O2  O 0 1 N N N 25.990 -0.204 3.519 -2.104 -2.340 1.411  O10 97A 11 
97A N11 N1  N 0 1 N N N 27.863 1.029  3.969 -1.788 -0.346 0.376  N11 97A 12 
97A C12 C10 C 0 1 Y N N 27.267 2.298  4.074 -0.466 -0.535 -0.027 C12 97A 13 
97A C14 C11 C 0 1 Y N N 27.457 4.690  3.933 1.141  -1.686 -1.385 C14 97A 14 
97A C16 C12 C 0 1 N N N 25.537 6.149  4.257 3.518  -1.103 -1.241 C16 97A 15 
97A N17 N2  N 0 1 N N N 25.114 7.205  4.299 4.595  -1.256 -1.569 N17 97A 16 
97A C18 C13 C 0 1 Y N N 25.306 3.677  4.406 1.853  0.057  0.134  C18 97A 17 
97A C19 C14 C 0 1 Y N N 25.906 2.432  4.339 0.546  0.240  0.530  C19 97A 18 
97A F21 F1  F 0 1 N N N 23.200 2.633  4.151 3.592  1.619  -0.272 F21 97A 19 
97A F22 F2  F 0 1 N N N 23.640 3.682  6.097 2.397  1.785  1.668  F22 97A 20 
97A F23 F3  F 0 1 N N N 23.218 4.885  4.229 3.874  0.066  1.379  F23 97A 21 
97A H1  H1  H 0 1 N N N 29.522 -0.338 2.176 -4.608 1.281  0.787  H1  97A 22 
97A H2  H2  H 0 1 N N N 27.848 -1.972 2.790 -3.992 -0.376 2.347  H2  97A 23 
97A H3  H3  H 0 1 N N N 28.206 -1.815 4.543 -4.649 -1.485 1.103  H3  97A 24 
97A H4  H4  H 0 1 N N N 29.088 3.348  3.644 -0.950 -2.100 -1.412 H4  97A 25 
97A H5  H5  H 0 1 N N N 29.623 1.515  7.427 -4.216 2.408  -1.497 H5  97A 26 
97A H6  H6  H 0 1 N N N 29.725 2.623  6.017 -2.866 3.361  -0.835 H6  97A 27 
97A H7  H7  H 0 1 N N N 28.195 1.747  6.362 -2.927 2.993  -2.576 H7  97A 28 
97A H8  H8  H 0 1 N N N 29.328 -0.417 5.889 -2.709 0.552  -2.016 H8  97A 29 
97A H9  H9  H 0 1 N N N 30.858 0.460  5.544 -1.300 1.512  -1.505 H9  97A 30 
97A H10 H10 H 0 1 N N N 29.898 1.548  3.603 -2.286 1.659  0.804  H10 97A 31 
97A H11 H11 H 0 1 N N N 31.392 -0.919 3.467 -5.546 -0.306 -0.784 H11 97A 32 
97A H12 H12 H 0 1 N N N 28.064 5.571  3.781 1.376  -2.434 -2.128 H12 97A 33 
97A H13 H13 H 0 1 N N N 25.307 1.547  4.495 0.307  0.987  1.272  H13 97A 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 
97A C5  C8  SING N N 1  
97A C5  O7  SING N N 2  
97A C5  C3  SING N N 3  
97A O10 C9  DOUB N N 4  
97A C8  C9  SING N N 5  
97A C9  N11 SING N N 6  
97A C13 C14 DOUB Y N 7  
97A C13 C12 SING Y N 8  
97A C14 C15 SING Y N 9  
97A N11 C3  SING N N 10 
97A N11 C12 SING N N 11 
97A C3  C2  SING N N 12 
97A C12 C19 DOUB Y N 13 
97A F21 C20 SING N N 14 
97A C15 C16 SING N N 15 
97A C15 C18 DOUB Y N 16 
97A F23 C20 SING N N 17 
97A C16 N17 TRIP N N 18 
97A C19 C18 SING Y N 19 
97A C18 C20 SING N N 20 
97A C20 F22 SING N N 21 
97A C2  C1  SING N N 22 
97A C5  H1  SING N N 23 
97A C8  H2  SING N N 24 
97A C8  H3  SING N N 25 
97A C13 H4  SING N N 26 
97A C1  H5  SING N N 27 
97A C1  H6  SING N N 28 
97A C1  H7  SING N N 29 
97A C2  H8  SING N N 30 
97A C2  H9  SING N N 31 
97A C3  H10 SING N N 32 
97A O7  H11 SING N N 33 
97A C14 H12 SING N N 34 
97A C19 H13 SING N N 35 
# 
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 
97A SMILES           ACDLabs              12.01 "C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)O"                                                                                 
97A InChI            InChI                1.03  "InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1" 
97A InChIKey         InChI                1.03  LJQBTMVNFWIQQC-RYUDHWBXSA-N                                                                                                 
97A SMILES_CANONICAL CACTVS               3.385 "CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F"                                                                          
97A SMILES           CACTVS               3.385 "CC[CH]1[CH](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F"                                                                             
97A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H]1[C@H](CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O"                                                                           
97A SMILES           "OpenEye OEToolkits" 2.0.6 "CCC1C(CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O"                                                                                   
# 
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 
97A "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile"                          
97A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(2~{S},3~{S})-2-ethyl-3-oxidanyl-5-oxidanylidene-pyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
97A "Create component" 2017-04-05 RCSB 
97A "Initial release"  2017-05-24 RCSB 
# 
