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 #